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CHEMBRIDGE-ZINC00121202

 MMsINC code: MMs00589411
Type: Neutral
Formula: C15H15BrN2O
SMILES:   Brc1cc(cnc1)C(=O)Nc1c(cc(cc1C)C)C
InChI:   InChI=1/C15H15BrN2O/c1-9-4-10(2)14(11(3)5-9)18-15(19)12-6-13(16)8-17-7-12/h4-8H,1-3H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.202 g/mol  logS: -3.98198  SlogP: 4.02166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535695  Sterimol/B1: 3.2809  Sterimol/B2: 3.43453  Sterimol/B3: 4.03167
  Sterimol/B4: 5.25353  Sterimol/L: 15.6752 
 
 Surface and Volume Properties
  Accessible surface: 524.417  Positive charged surface: 281.302  Negative charged surface: 243.115  Volume: 274.125
  Hydrophobic surface: 486.459  Hydrophilic surface: 37.958
 
 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.