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ASINEX-ZINC00317582

 MMsINC code: MMs00117462
Type: Ionized
Formula: C13H18ClN2O+
SMILES:   Clc1cc(ccc1C)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C13H17ClN2O/c1-10-3-4-11(9-12(10)14)13(17)16-7-5-15(2)6-8-16/h3-4,9H,5-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.753 g/mol  logS: -2.34212  SlogP: 0.61892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1071  Sterimol/B1: 2.88505  Sterimol/B2: 3.18815  Sterimol/B3: 4.68701
  Sterimol/B4: 5.08819  Sterimol/L: 14.3717 
 
 Surface and Volume Properties
  Accessible surface: 479.536  Positive charged surface: 331.219  Negative charged surface: 148.317  Volume: 249.125
  Hydrophobic surface: 401.059  Hydrophilic surface: 78.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00117461
ASINEX-ZINC00317582