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CHEMBRIDGE-ZINC01066469

 MMsINC code: MMs00657104
Type: Neutral
Formula: C21H19BrN2O3
SMILES:   Brc1cc(ccc1)C(=O)Nc1cc2c(cc1)C(=O)N(C1CCCCC1)C2=O
InChI:   InChI=1/C21H19BrN2O3/c22-14-6-4-5-13(11-14)19(25)23-15-9-10-17-18(12-15)21(27)24(20(17)26)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.298 g/mol  logS: -6.46625  SlogP: 4.6301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314856  Sterimol/B1: 2.43982  Sterimol/B2: 3.25377  Sterimol/B3: 3.87442
  Sterimol/B4: 6.76805  Sterimol/L: 20.0217 
 
 Surface and Volume Properties
  Accessible surface: 645.015  Positive charged surface: 338.352  Negative charged surface: 306.662  Volume: 358.625
  Hydrophobic surface: 540.586  Hydrophilic surface: 104.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.