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ASINEX-ZINC04488547

 MMsINC code: MMs00342290
Type: Ionized
Formula: C14H22Cl2N2O+2
SMILES:   Clc1cc(ccc1Cl)C[NH2+]CCC[NH+]1CCOCC1
InChI:   InChI=1/C14H20Cl2N2O/c15-13-3-2-12(10-14(13)16)11-17-4-1-5-18-6-8-19-9-7-18/h2-3,10,17H,1,4-9,11H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.249 g/mol  logS: -2.93632  SlogP: 0.6284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565359  Sterimol/B1: 2.70861  Sterimol/B2: 2.82881  Sterimol/B3: 4.20353
  Sterimol/B4: 5.70775  Sterimol/L: 18.1151 
 
 Surface and Volume Properties
  Accessible surface: 568.872  Positive charged surface: 382.977  Negative charged surface: 185.895  Volume: 290.875
  Hydrophobic surface: 497.536  Hydrophilic surface: 71.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00342289
ASINEX-ZINC04488547