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PUBCHEM-ZINC05967180

 MMsINC code: MMs03466972
Type: Neutral
Formula: C16H20BrNO2
SMILES:   Brc1cc(ccc1)CC(OC1CC2N(C(C1)CC2)C)=O
InChI:   InChI=1/C16H20BrNO2/c1-18-13-5-6-14(18)10-15(9-13)20-16(19)8-11-3-2-4-12(17)7-11/h2-4,7,13-15H,5-6,8-10H2,1H3/t13-,14+,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.245 g/mol  logS: -3.92112  SlogP: 3.15997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0933734  Sterimol/B1: 3.48711  Sterimol/B2: 4.32344  Sterimol/B3: 4.44584
  Sterimol/B4: 4.97146  Sterimol/L: 15.6247 
 
 Surface and Volume Properties
  Accessible surface: 531.499  Positive charged surface: 327.792  Negative charged surface: 203.707  Volume: 293
  Hydrophobic surface: 508.699  Hydrophilic surface: 22.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03466973
PUBCHEM-ZINC05967180