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ENAMINE-ZINC05687535

 MMsINC code: MMs01632723
Type: Neutral
Formula: C16H16BrClN2O2
SMILES:   Brc1oc(cc1)C(=O)N1CCN(CC1)c1cc(Cl)ccc1C
InChI:   InChI=1/C16H16BrClN2O2/c1-11-2-3-12(18)10-13(11)19-6-8-20(9-7-19)16(21)14-4-5-15(17)22-14/h2-5,10H,6-9H2,1H3

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Potential Energy
Epot(MMFF94)=123.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.673 g/mol  logS: -5.34359  SlogP: 3.96632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140248  Sterimol/B1: 2.5288  Sterimol/B2: 3.86046  Sterimol/B3: 5.3024
  Sterimol/B4: 7.04497  Sterimol/L: 15.5353 
 
 Surface and Volume Properties
  Accessible surface: 570.164  Positive charged surface: 274.225  Negative charged surface: 295.938  Volume: 313.625
  Hydrophobic surface: 523.656  Hydrophilic surface: 46.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.