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CHEMBLOCK-ZINC01080488

MMsINC code: MMs00515262

Type: Tautomer
Formula: C23H23N7
SMILES:   n1c(nc(nc1N1CCN(CC1)Cc1ccccc1)-n1ccnc1)-c1ccccc1
InChI:   InChI=1/C23H23N7/c1-3-7-19(8-4-1)17-28-13-15-29(16-14-28)22-25-21(20-9-5-2-6-10-20)26-23(27-22)30-12-11-24-18-30/h1-12,18H,13-17H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.486 g/mol  logS: -6.40347  SlogP: 3.3129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618854  Sterimol/B1: 2.38688  Sterimol/B2: 5.33392  Sterimol/B3: 5.87882
  Sterimol/B4: 8.17624  Sterimol/L: 17.2976 
 
 Surface and Volume Properties
  Accessible surface: 693.464  Positive charged surface: 461.575  Negative charged surface: 226.401  Volume: 391.75
  Hydrophobic surface: 594.813  Hydrophilic surface: 98.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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MMs00515261
CHEMBLOCK-ZINC01080488