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PUBCHEM-ZINC06456020

 MMsINC code: MMs03742899
Type: Neutral
Formula: C29H23N3O
SMILES:   O=C(Nc1ccccc1Cc1ccccc1)c1cc(nc2c1cc(cc2)C)-c1ncccc1
InChI:   InChI=1/C29H23N3O/c1-20-14-15-26-23(17-20)24(19-28(31-26)27-13-7-8-16-30-27)29(33)32-25-12-6-5-11-22(25)18-21-9-3-2-4-10-21/h2-17,19H,18H2,1H3,(H,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.523 g/mol  logS: -7.3261  SlogP: 6.44829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202158  Sterimol/B1: 2.03079  Sterimol/B2: 5.12982  Sterimol/B3: 5.33914
  Sterimol/B4: 12.816  Sterimol/L: 15.0141 
 
 Surface and Volume Properties
  Accessible surface: 727.036  Positive charged surface: 420.99  Negative charged surface: 300.172  Volume: 428.5
  Hydrophobic surface: 680.159  Hydrophilic surface: 46.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.