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ENAMINE-ZINC03270291

 MMsINC code: MMs01342125
Type: Neutral
Formula: C22H24BrNO
SMILES:   BrC12CC3(CC(C1)CC(C3)C2)CC(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H24BrNO/c23-22-11-15-8-16(12-22)10-21(9-15,14-22)13-20(25)24-19-7-3-5-17-4-1-2-6-18(17)19/h1-7,15-16H,8-14H2,(H,24,25)/t15-,16+,21-,22-

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Potential Energy
Epot(MMFF94)=111.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.344 g/mol  logS: -7.14134  SlogP: 6.3222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729634  Sterimol/B1: 3.47584  Sterimol/B2: 4.09043  Sterimol/B3: 5.2045
  Sterimol/B4: 6.0791  Sterimol/L: 16.2567 
 
 Surface and Volume Properties
  Accessible surface: 586.729  Positive charged surface: 340.636  Negative charged surface: 235.736  Volume: 350.625
  Hydrophobic surface: 492.417  Hydrophilic surface: 94.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.