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ENAMINE-ZINC04218344

 MMsINC code: MMs01535275
Type: Tautomer
Formula: C12H19ClN2+2
SMILES:   Clc1ccc(cc1)C[NH+]1CCC([NH3+])CC1
InChI:   InChI=1/C12H17ClN2/c13-11-3-1-10(2-4-11)9-15-7-5-12(14)6-8-15/h1-4,12H,5-9,14H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.751 g/mol  logS: -2.18558  SlogP: 0.3956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136761  Sterimol/B1: 2.94377  Sterimol/B2: 3.22835  Sterimol/B3: 4.62432
  Sterimol/B4: 4.66855  Sterimol/L: 14.3103 
 
 Surface and Volume Properties
  Accessible surface: 454.211  Positive charged surface: 315.593  Negative charged surface: 138.618  Volume: 233.125
  Hydrophobic surface: 367.399  Hydrophilic surface: 86.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs01535274
ENAMINE-ZINC04218344