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ASINEX-ZINC00290934

MMsINC code: MMs00110572

Type: Neutral
Formula: C14H17BrN2O2
SMILES:   Brc1ccc(N2CC(CC2=O)C(=O)NC(C)C)cc1
InChI:   InChI=1/C14H17BrN2O2/c1-9(2)16-14(19)10-7-13(18)17(8-10)12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,16,19)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.7701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.206 g/mol  logS: -3.1856  SlogP: 2.3266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476848  Sterimol/B1: 2.08924  Sterimol/B2: 3.90042  Sterimol/B3: 4.44932
  Sterimol/B4: 4.85426  Sterimol/L: 17.6428 
 
 Surface and Volume Properties
  Accessible surface: 527.559  Positive charged surface: 286.589  Negative charged surface: 240.97  Volume: 275.25
  Hydrophobic surface: 415.019  Hydrophilic surface: 112.54
 
 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.