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ASINEX-ZINC04942955

 MMsINC code: MMs00407403
Type: Ionized
Formula: C16H22ClN2O3+
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)CNCC[NH2+]CCO
InChI:   InChI=1/C16H21ClN2O3/c1-21-16-4-2-12(10-14(16)17)15-5-3-13(22-15)11-19-7-6-18-8-9-20/h2-5,10,18-20H,6-9,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.816 g/mol  logS: -3.59681  SlogP: 1.5203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285143  Sterimol/B1: 2.18925  Sterimol/B2: 3.32837  Sterimol/B3: 3.58329
  Sterimol/B4: 7.7036  Sterimol/L: 20.1563 
 
 Surface and Volume Properties
  Accessible surface: 632.435  Positive charged surface: 452.769  Negative charged surface: 179.665  Volume: 315
  Hydrophobic surface: 522.535  Hydrophilic surface: 109.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00407402
ASINEX-ZINC04942955