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CHEMBRIDGE-ZINC02902958

 MMsINC code: MMs00739591
Type: Neutral
Formula: C30H23NO
SMILES:   O1c2c(cccc2)/C(/C=C1c1ccccc1)=C/C(=N/c1ccc(cc1)C)/c1ccccc1
InChI:   InChI=1/C30H23NO/c1-22-16-18-26(19-17-22)31-28(23-10-4-2-5-11-23)20-25-21-30(24-12-6-3-7-13-24)32-29-15-9-8-14-27(25)29/h2-21H,1H3/b25-20+,31-28-

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Potential Energy
Epot(MMFF94)=172.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.52 g/mol  logS: -9.22435  SlogP: 7.63292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048064  Sterimol/B1: 3.00217  Sterimol/B2: 4.28869  Sterimol/B3: 5.13036
  Sterimol/B4: 9.06055  Sterimol/L: 15.8867 
 
 Surface and Volume Properties
  Accessible surface: 692.295  Positive charged surface: 386.527  Negative charged surface: 305.768  Volume: 420.625
  Hydrophobic surface: 689.6  Hydrophilic surface: 2.6949999999999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.