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CHEMDIV-ZINC05083375

 MMsINC code: MMs00988521
Type: Neutral
Formula: C25H29N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N(CCC)c2ccc(cc2)C(C)C)-c2cc(ccc12)C
InChI:   InChI=1/C25H29N3O2/c1-5-12-27(21-9-7-19(8-10-21)17(2)3)24(29)15-28-25-20(14-26-28)16-30-23-11-6-18(4)13-22(23)25/h6-11,13-14,17H,5,12,15-16H2,1-4H3

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Potential Energy
Epot(MMFF94)=121.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -6.68059  SlogP: 5.85032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219913  Sterimol/B1: 2.1855  Sterimol/B2: 3.43308  Sterimol/B3: 6.81618
  Sterimol/B4: 9.34297  Sterimol/L: 16.6117 
 
 Surface and Volume Properties
  Accessible surface: 692.02  Positive charged surface: 463.183  Negative charged surface: 228.837  Volume: 412.5
  Hydrophobic surface: 558.651  Hydrophilic surface: 133.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.