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CHEMBRIDGE-ZINC02910585

 MMsINC code: MMs00740627
Type: Neutral
Formula: C24H17BrN2O2
SMILES:   Brc1c2c3C(c4c(cccc4)C2=O)=C(Nc2ccc(cc2)C)C(=O)N(c3cc1)C
InChI:   InChI=1/C24H17BrN2O2/c1-13-7-9-14(10-8-13)26-22-19-15-5-3-4-6-16(15)23(28)20-17(25)11-12-18(21(19)20)27(2)24(22)29/h3-12,26H,1-2H3

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Potential Energy
Epot(MMFF94)=180.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.316 g/mol  logS: -7.53466  SlogP: 4.96711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100887  Sterimol/B1: 2.30485  Sterimol/B2: 5.00572  Sterimol/B3: 5.09181
  Sterimol/B4: 7.91682  Sterimol/L: 16.4555 
 
 Surface and Volume Properties
  Accessible surface: 623.08  Positive charged surface: 333.974  Negative charged surface: 289.105  Volume: 374.25
  Hydrophobic surface: 561.712  Hydrophilic surface: 61.368
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.