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ENAMINE-ZINC05694988

 MMsINC code: MMs01634543
Type: Neutral
Formula: C13H14Cl2N2O
SMILES:   Clc1cccc(Cl)c1OCCCCn1ccnc1
InChI:   InChI=1/C13H14Cl2N2O/c14-11-4-3-5-12(15)13(11)18-9-2-1-7-17-8-6-16-10-17/h3-6,8,10H,1-2,7,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.174 g/mol  logS: -3.59995  SlogP: 4.3155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496226  Sterimol/B1: 2.48022  Sterimol/B2: 3.96211  Sterimol/B3: 4.57716
  Sterimol/B4: 4.8999  Sterimol/L: 16.1269 
 
 Surface and Volume Properties
  Accessible surface: 514.679  Positive charged surface: 295.326  Negative charged surface: 219.353  Volume: 259
  Hydrophobic surface: 471.697  Hydrophilic surface: 42.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.