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CHEMBRIDGE-ZINC04949383

 MMsINC code: MMs00813191
Type: Neutral
Formula: C20H24BrNO2
SMILES:   Brc1cc(\C=C\C(=O)NC23CC4CC(C2)CC(C3)C4)c(OC)cc1
InChI:   InChI=1/C20H24BrNO2/c1-24-18-4-3-17(21)9-16(18)2-5-19(23)22-20-10-13-6-14(11-20)8-15(7-13)12-20/h2-5,9,13-15H,6-8,10-12H2,1H3,(H,22,23)/b5-2+/t13-,14+,15-,20-

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Potential Energy
Epot(MMFF94)=78.3577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.321 g/mol  logS: -6.00408  SlogP: 4.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050408  Sterimol/B1: 2.53456  Sterimol/B2: 3.62539  Sterimol/B3: 3.62684
  Sterimol/B4: 8.95199  Sterimol/L: 16.4104 
 
 Surface and Volume Properties
  Accessible surface: 613.012  Positive charged surface: 392.723  Negative charged surface: 220.289  Volume: 343.375
  Hydrophobic surface: 576.763  Hydrophilic surface: 36.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.