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VITASM-ZINC04741917

 MMsINC code: MMs03964046
Type: Neutral
Formula: C23H19N5O
SMILES:   O=C(Nc1ccccc1)C=1C(n2c3c(nc2NC=1C)cccc3)c1cccnc1
InChI:   InChI=1/C23H19N5O/c1-15-20(22(29)26-17-9-3-2-4-10-17)21(16-8-7-13-24-14-16)28-19-12-6-5-11-18(19)27-23(28)25-15/h2-14,21H,1H3,(H,25,27)(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.439 g/mol  logS: -5.34014  SlogP: 4.4544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12063  Sterimol/B1: 2.50192  Sterimol/B2: 4.31445  Sterimol/B3: 4.52381
  Sterimol/B4: 9.10353  Sterimol/L: 17.404 
 
 Surface and Volume Properties
  Accessible surface: 620.851  Positive charged surface: 362.225  Negative charged surface: 258.626  Volume: 362.75
  Hydrophobic surface: 520.654  Hydrophilic surface: 100.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.