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CHEMBRIDGE-ZINC01200350

 MMsINC code: MMs00686452
Type: Neutral
Formula: C29H29N3O
SMILES:   O=C(N1CCN(CC1)c1cccc(C)c1C)c1cc(nc2c1cccc2)-c1cc(ccc1)C
InChI:   InChI=1/C29H29N3O/c1-20-8-6-10-23(18-20)27-19-25(24-11-4-5-12-26(24)30-27)29(33)32-16-14-31(15-17-32)28-13-7-9-21(2)22(28)3/h4-13,18-19H,14-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.571 g/mol  logS: -7.38764  SlogP: 5.78946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092527  Sterimol/B1: 3.1305  Sterimol/B2: 3.32639  Sterimol/B3: 5.77083
  Sterimol/B4: 10.2891  Sterimol/L: 18.8039 
 
 Surface and Volume Properties
  Accessible surface: 743.701  Positive charged surface: 452.863  Negative charged surface: 280.274  Volume: 443.875
  Hydrophobic surface: 689.693  Hydrophilic surface: 54.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.