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CHEMBRIDGE-ZINC02082489

 MMsINC code: MMs00701876
Type: Neutral
Formula: C28H28N2O
SMILES:   O=C(Nc1ccc(cc1)C(CC)C)c1cc(nc2c1cccc2)-c1ccc(cc1)CC
InChI:   InChI=1/C28H28N2O/c1-4-19(3)21-14-16-23(17-15-21)29-28(31)25-18-27(22-12-10-20(5-2)11-13-22)30-26-9-7-6-8-24(25)26/h6-19H,4-5H2,1-3H3,(H,29,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.545 g/mol  logS: -9.34731  SlogP: 7.22997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215776  Sterimol/B1: 2.29966  Sterimol/B2: 2.48417  Sterimol/B3: 4.60809
  Sterimol/B4: 11.9051  Sterimol/L: 20.2431 
 
 Surface and Volume Properties
  Accessible surface: 744.106  Positive charged surface: 442.538  Negative charged surface: 291.211  Volume: 426.625
  Hydrophobic surface: 632.028  Hydrophilic surface: 112.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.