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


ANALYTICONDISCOVERY-ZINC08297396

 MMsINC code: MMs00039803
Type: Neutral
Formula: C24H22N6O3
SMILES:   O=C1Nc2c(cc(cc2)-c2cc(ccc2)CN)C(=O)N2C1C(NC(=O)c1nccnc1)CC2
InChI:   InChI=1/C24H22N6O3/c25-12-14-2-1-3-15(10-14)16-4-5-18-17(11-16)24(33)30-9-6-19(21(30)23(32)28-18)29-22(31)20-13-26-7-8-27-20/h1-5,7-8,10-11,13,19,21H,6,9,12,25H2,(H,28,32)(H,29,31)/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)=159.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.479 g/mol  logS: -3.79497  SlogP: 1.8339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743052  Sterimol/B1: 2.41807  Sterimol/B2: 4.73633  Sterimol/B3: 6.70591
  Sterimol/B4: 6.97622  Sterimol/L: 19.9319 
 
 Surface and Volume Properties
  Accessible surface: 718.989  Positive charged surface: 481.442  Negative charged surface: 226.476  Volume: 405.625
  Hydrophobic surface: 482.904  Hydrophilic surface: 236.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:  
   

Ions/Tautomers related molecules


MMs00039804
ANALYTICONDISCOVERY-ZINC08297396