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CHEMBRIDGE-ZINC04655909

 MMsINC code: MMs00774619
Type: Neutral
Formula: C14H17BrN2O
SMILES:   Brc1cc(cnc1)C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C14H17BrN2O/c15-13-8-12(9-16-10-13)14(18)17-7-6-11-4-2-1-3-5-11/h4,8-10H,1-3,5-7H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.207 g/mol  logS: -3.33061  SlogP: 3.4644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537083  Sterimol/B1: 2.82939  Sterimol/B2: 3.11737  Sterimol/B3: 3.82889
  Sterimol/B4: 4.45684  Sterimol/L: 17.3625 
 
 Surface and Volume Properties
  Accessible surface: 518.634  Positive charged surface: 322.656  Negative charged surface: 195.978  Volume: 268
  Hydrophobic surface: 449.002  Hydrophilic surface: 69.632
 
 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.