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CHEMBRIDGE-ZINC02070169

 MMsINC code: MMs00701375
Type: Neutral
Formula: C31H28N2O
SMILES:   O=C(N1CC(C=C(C)C1c1ccccc1)c1cc(C)c(nc1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C31H28N2O/c1-22-18-27(20-32-29(22)24-12-6-3-7-13-24)28-19-23(2)30(25-14-8-4-9-15-25)33(21-28)31(34)26-16-10-5-11-17-26/h3-20,28,30H,21H2,1-2H3/t28-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.578 g/mol  logS: -6.86597  SlogP: 7.07972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622792  Sterimol/B1: 2.49829  Sterimol/B2: 5.33786  Sterimol/B3: 6.59642
  Sterimol/B4: 6.6126  Sterimol/L: 19.9844 
 
 Surface and Volume Properties
  Accessible surface: 740.284  Positive charged surface: 442.55  Negative charged surface: 295.321  Volume: 455
  Hydrophobic surface: 709.429  Hydrophilic surface: 30.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.