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


NIH-ZINC04039079

 MMsINC code: MMs02528240
Type: Tautomer
Formula: C24H25N5O4
SMILES:   O1CCN(CC1)CCN1C(C(C(=O)c2n3c(nc2C)C=CC=C3)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C24H25N5O4/c1-16-20(28-9-3-2-4-18(28)26-16)22(30)19-21(17-5-7-25-8-6-17)29(24(32)23(19)31)11-10-27-12-14-33-15-13-27/h2-9,19,21H,10-15H2,1H3/t19-,21+/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)=119.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.495 g/mol  logS: -2.38932  SlogP: 1.46322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670758  Sterimol/B1: 3.17541  Sterimol/B2: 3.33117  Sterimol/B3: 5.08042
  Sterimol/B4: 7.91943  Sterimol/L: 18.735 
 
 Surface and Volume Properties
  Accessible surface: 672.804  Positive charged surface: 453.792  Negative charged surface: 219.011  Volume: 416
  Hydrophobic surface: 530.747  Hydrophilic surface: 142.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs02528239
NIH-ZINC04039079