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PUBCHEM-ZINC01088759

 MMsINC code: MMs02767366
Type: Neutral
Formula: C29H22N4O2
SMILES:   O=C/1N(C(=N\C\1=C/c1ncccc1)c1ccccc1)c1ccc(cc1)C(=O)Nc1ccc(cc
1)C
InChI:   InChI=1/C29H22N4O2/c1-20-10-14-23(15-11-20)31-28(34)22-12-16-25(17-13-22)33-27(21-7-3-2-4-8-21)32-26(29(33)35)19-24-9-5-6-18-30-24/h2-19H,1H3,(H,31,34)/b26-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.521 g/mol  logS: -7.55776  SlogP: 5.47682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192325  Sterimol/B1: 3.16127  Sterimol/B2: 3.5153  Sterimol/B3: 5.86991
  Sterimol/B4: 9.19168  Sterimol/L: 21.2128 
 
 Surface and Volume Properties
  Accessible surface: 764.708  Positive charged surface: 445.592  Negative charged surface: 319.116  Volume: 444
  Hydrophobic surface: 685.277  Hydrophilic surface: 79.431
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.