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ASINEX-ZINC00012966

 MMsINC code: MMs00059321
Type: Ionized
Formula: C13H18ClN2O2+
SMILES:   Clc1ccc(cc1)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.752 g/mol  logS: -2.43028  SlogP: -0.0151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501658  Sterimol/B1: 2.5032  Sterimol/B2: 2.98883  Sterimol/B3: 3.92071
  Sterimol/B4: 5.01896  Sterimol/L: 16.7304 
 
 Surface and Volume Properties
  Accessible surface: 508.343  Positive charged surface: 340.776  Negative charged surface: 167.568  Volume: 259.75
  Hydrophobic surface: 428.905  Hydrophilic surface: 79.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00059320
ASINEX-ZINC00012966