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CHEMBRIDGE-ZINC02114899

 MMsINC code: MMs00702575
Type: Neutral
Formula: C28H32N2O2
SMILES:   O=C(NCc1cc(ccc1)CNC(=O)c1ccc(cc1)C(C)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C28H32N2O2/c1-19(2)23-8-12-25(13-9-23)27(31)29-17-21-6-5-7-22(16-21)18-30-28(32)26-14-10-24(11-15-26)20(3)4/h5-16,19-20H,17-18H2,1-4H3,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -8.22166  SlogP: 6.3262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560335  Sterimol/B1: 4.19692  Sterimol/B2: 4.63255  Sterimol/B3: 5.52039
  Sterimol/B4: 5.90634  Sterimol/L: 24.4266 
 
 Surface and Volume Properties
  Accessible surface: 813.18  Positive charged surface: 505.306  Negative charged surface: 307.874  Volume: 451.75
  Hydrophobic surface: 639.462  Hydrophilic surface: 173.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.