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CHEMBRIDGE-ZINC03003461

 MMsINC code: MMs00751382
Type: Neutral
Formula: C12H18Cl2N2O2
SMILES:   Clc1cc(OCCOCCNCCN)ccc1Cl
InChI:   InChI=1/C12H18Cl2N2O2/c13-11-2-1-10(9-12(11)14)18-8-7-17-6-5-16-4-3-15/h1-2,9,16H,3-8,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.194 g/mol  logS: -2.50478  SlogP: 1.9371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910824  Sterimol/B1: 2.44592  Sterimol/B2: 4.23963  Sterimol/B3: 5.05085
  Sterimol/B4: 6.05172  Sterimol/L: 16.5789 
 
 Surface and Volume Properties
  Accessible surface: 566.741  Positive charged surface: 372.394  Negative charged surface: 194.347  Volume: 268.625
  Hydrophobic surface: 477.608  Hydrophilic surface: 89.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00751383
CHEMBRIDGE-ZINC03003461