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CHEMBRIDGE-ZINC00443834

 MMsINC code: MMs00616879
Type: Neutral
Formula: C15H19BrN2O2
SMILES:   Brc1ccc(N2CC(CC2=O)C(=O)NCC(C)C)cc1
InChI:   InChI=1/C15H19BrN2O2/c1-10(2)8-17-15(20)11-7-14(19)18(9-11)13-5-3-12(16)4-6-13/h3-6,10-11H,7-9H2,1-2H3,(H,17,20)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.233 g/mol  logS: -3.26193  SlogP: 2.5742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109083  Sterimol/B1: 2.88304  Sterimol/B2: 4.10734  Sterimol/B3: 4.73335
  Sterimol/B4: 5.01913  Sterimol/L: 17.4053 
 
 Surface and Volume Properties
  Accessible surface: 546.635  Positive charged surface: 301.758  Negative charged surface: 244.877  Volume: 291
  Hydrophobic surface: 435.946  Hydrophilic surface: 110.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.