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CHEMBRIDGE-ZINC04845404

 MMsINC code: MMs00801809
Type: Ionized
Formula: C13H19Cl2N2O+
SMILES:   Clc1cc(OCC[NH+]2CCN(CC2)C)ccc1Cl
InChI:   InChI=1/C13H18Cl2N2O/c1-16-4-6-17(7-5-16)8-9-18-11-2-3-12(14)13(15)10-11/h2-3,10H,4-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.214 g/mol  logS: -2.82407  SlogP: 1.2025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111979  Sterimol/B1: 2.58795  Sterimol/B2: 3.31541  Sterimol/B3: 3.9757
  Sterimol/B4: 6.29638  Sterimol/L: 15.2534 
 
 Surface and Volume Properties
  Accessible surface: 518.683  Positive charged surface: 343.003  Negative charged surface: 175.679  Volume: 273.625
  Hydrophobic surface: 493.619  Hydrophilic surface: 25.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00801808
CHEMBRIDGE-ZINC04845404