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CHEMBRIDGE-ZINC04902203

 MMsINC code: MMs00809805
Type: Neutral
Formula: C20H14BrNO2
SMILES:   Brc1c2c3c(cc1)C(=O)N(CCc1ccccc1)C(=O)c3ccc2
InChI:   InChI=1/C20H14BrNO2/c21-17-10-9-16-18-14(17)7-4-8-15(18)19(23)22(20(16)24)12-11-13-5-2-1-3-6-13/h1-10H,11-12H2

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Potential Energy
Epot(MMFF94)=68.0292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.241 g/mol  logS: -6.73237  SlogP: 4.44097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158713  Sterimol/B1: 2.67163  Sterimol/B2: 2.77547  Sterimol/B3: 4.82048
  Sterimol/B4: 4.85975  Sterimol/L: 17.8524 
 
 Surface and Volume Properties
  Accessible surface: 561.322  Positive charged surface: 248.932  Negative charged surface: 301.319  Volume: 316.875
  Hydrophobic surface: 506.71  Hydrophilic surface: 54.612
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.