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PUBCHEM-ZINC02019060

 MMsINC code: MMs02854705
Type: Neutral
Formula: C14H17ClN2O
SMILES:   Clc1ccc(cc1)-c1noc(c1)CN(CC)CC
InChI:   InChI=1/C14H17ClN2O/c1-3-17(4-2)10-13-9-14(16-18-13)11-5-7-12(15)8-6-11/h5-9H,3-4,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.756 g/mol  logS: -3.83949  SlogP: 4.1032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510292  Sterimol/B1: 2.38786  Sterimol/B2: 3.17619  Sterimol/B3: 3.29411
  Sterimol/B4: 5.60522  Sterimol/L: 16.2204 
 
 Surface and Volume Properties
  Accessible surface: 502.932  Positive charged surface: 278.399  Negative charged surface: 224.534  Volume: 259
  Hydrophobic surface: 423.312  Hydrophilic surface: 79.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02854706
PUBCHEM-ZINC02019060