logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NIH-ZINC04039432

 MMsINC code: MMs02528396
Type: Neutral
Formula: C24H22N6O3
SMILES:   OC1=C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CCCn2ccnc2)C1=O)c1ccncc1
InChI:   InChI=1/C24H22N6O3/c1-16-20(29-12-3-2-5-18(29)27-16)22(31)19-21(17-6-8-25-9-7-17)30(24(33)23(19)32)13-4-11-28-14-10-26-15-28/h2-3,5-10,12,14-15,21,32H,4,11,13H2,1H3/t21-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=82.0719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.479 g/mol  logS: -2.79595  SlogP: 3.31102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128244  Sterimol/B1: 3.27702  Sterimol/B2: 4.95463  Sterimol/B3: 5.06089
  Sterimol/B4: 9.22837  Sterimol/L: 17.8537 
 
 Surface and Volume Properties
  Accessible surface: 698.008  Positive charged surface: 462.84  Negative charged surface: 235.168  Volume: 412.375
  Hydrophobic surface: 534.032  Hydrophilic surface: 163.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02528399
NIH-ZINC04039432


MMs02528397
NIH-ZINC04039432


MMs02528398
NIH-ZINC04039432