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PUBCHEM-ZINC04696129

 MMsINC code: MMs03158636
Type: Neutral
Formula: C15H22Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCC(=O)NCCCN(CC)CC
InChI:   InChI=1/C15H22Cl2N2O2/c1-3-19(4-2)9-5-8-18-15(20)11-21-14-7-6-12(16)10-13(14)17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.259 g/mol  logS: -3.83049  SlogP: 3.2203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293024  Sterimol/B1: 2.33861  Sterimol/B2: 3.07556  Sterimol/B3: 3.94934
  Sterimol/B4: 6.92071  Sterimol/L: 19.5258 
 
 Surface and Volume Properties
  Accessible surface: 620.416  Positive charged surface: 365.415  Negative charged surface: 255.001  Volume: 314.875
  Hydrophobic surface: 521.007  Hydrophilic surface: 99.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03158637
PUBCHEM-ZINC04696129