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CHEMDIV-ZINC02933153

 MMsINC code: MMs00893764
Type: Neutral
Formula: C14H22Cl2N2
SMILES:   Clc1cccc(Cl)c1CNCCCN(CC)CC
InChI:   InChI=1/C14H22Cl2N2/c1-3-18(4-2)10-6-9-17-11-12-13(15)7-5-8-14(12)16/h5,7-8,17H,3-4,6,9-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.25 g/mol  logS: -3.34804  SlogP: 4.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664314  Sterimol/B1: 2.4738  Sterimol/B2: 3.19455  Sterimol/B3: 4.55743
  Sterimol/B4: 6.67828  Sterimol/L: 15.6772 
 
 Surface and Volume Properties
  Accessible surface: 552.017  Positive charged surface: 334.917  Negative charged surface: 217.1  Volume: 286.375
  Hydrophobic surface: 491.026  Hydrophilic surface: 60.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00893765
CHEMDIV-ZINC02933153