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CHEMDIV-ZINC06902097

 MMsINC code: MMs01059700
Type: Neutral
Formula: C24H23N5O
SMILES:   O=C(NCc1ncccc1)c1c2c(nc(c1)C1CC1)n(nc2C)-c1ccc(cc1)C
InChI:   InChI=1/C24H23N5O/c1-15-6-10-19(11-7-15)29-23-22(16(2)28-29)20(13-21(27-23)17-8-9-17)24(30)26-14-18-5-3-4-12-25-18/h3-7,10-13,17H,8-9,14H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.482 g/mol  logS: -5.5754  SlogP: 4.50614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492132  Sterimol/B1: 3.93448  Sterimol/B2: 3.97539  Sterimol/B3: 6.0308
  Sterimol/B4: 6.2516  Sterimol/L: 20.0909 
 
 Surface and Volume Properties
  Accessible surface: 709.526  Positive charged surface: 446.944  Negative charged surface: 256.884  Volume: 392.875
  Hydrophobic surface: 606.051  Hydrophilic surface: 103.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.