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CHEMBRIDGE-ZINC01076634

 MMsINC code: MMs00659051
Type: Neutral
Formula: C17H19BrN2O2
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(N2CCC(CC2)C)cc1
InChI:   InChI=1/C17H19BrN2O2/c1-12-8-10-20(11-9-12)14-4-2-13(3-5-14)19-17(21)15-6-7-16(18)22-15/h2-7,12H,8-11H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.255 g/mol  logS: -5.70487  SlogP: 4.5307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191921  Sterimol/B1: 3.02999  Sterimol/B2: 3.07025  Sterimol/B3: 3.43225
  Sterimol/B4: 4.41628  Sterimol/L: 19.4691 
 
 Surface and Volume Properties
  Accessible surface: 585.706  Positive charged surface: 330.955  Negative charged surface: 254.751  Volume: 310.625
  Hydrophobic surface: 502.519  Hydrophilic surface: 83.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.