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PUBCHEM-ZINC03724665

 MMsINC code: MMs03057543
Type: Ionized
Formula: C14H22ClN2O+
SMILES:   Clc1cc(C([NH+]2CCNCC2)C)c(OCC)cc1
InChI:   InChI=1/C14H21ClN2O/c1-3-18-14-5-4-12(15)10-13(14)11(2)17-8-6-16-7-9-17/h4-5,10-11,16H,3,6-9H2,1-2H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.796 g/mol  logS: -2.58681  SlogP: 1.3833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266355  Sterimol/B1: 2.09728  Sterimol/B2: 4.09051  Sterimol/B3: 4.83419
  Sterimol/B4: 9.95845  Sterimol/L: 11.8149 
 
 Surface and Volume Properties
  Accessible surface: 509.561  Positive charged surface: 358.212  Negative charged surface: 151.349  Volume: 275.625
  Hydrophobic surface: 430.689  Hydrophilic surface: 78.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03057542
PUBCHEM-ZINC03724665