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CHEMDIV-ZINC06974104

 MMsINC code: MMs01068437
Type: Neutral
Formula: C27H22N4O
SMILES:   O=C(NCc1ccccc1)c1c2c([nH]nc2-c2ccccc2)nc(c1)-c1ccc(cc1)C
InChI:   InChI=1/C27H22N4O/c1-18-12-14-20(15-13-18)23-16-22(27(32)28-17-19-8-4-2-5-9-19)24-25(30-31-26(24)29-23)21-10-6-3-7-11-21/h2-16H,17H2,1H3,(H,28,32)(H,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.5 g/mol  logS: -8.82483  SlogP: 5.79672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626571  Sterimol/B1: 3.61908  Sterimol/B2: 3.71474  Sterimol/B3: 6.7897
  Sterimol/B4: 8.6086  Sterimol/L: 17.9115 
 
 Surface and Volume Properties
  Accessible surface: 719.23  Positive charged surface: 424.225  Negative charged surface: 285.223  Volume: 412.625
  Hydrophobic surface: 627.736  Hydrophilic surface: 91.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.