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ENAMINE-ZINC05257210

 MMsINC code: MMs01602569
Type: Neutral
Formula: C18H18Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)N\N=C(\C)/c1ccccc1
InChI:   InChI=1/C18H18Cl2N2O2/c1-13(14-6-3-2-4-7-14)21-22-18(23)8-5-11-24-17-10-9-15(19)12-16(17)20/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,22,23)/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.26 g/mol  logS: -5.4734  SlogP: 4.6928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00501414  Sterimol/B1: 1.969  Sterimol/B2: 2.37546  Sterimol/B3: 2.51196
  Sterimol/B4: 7.34589  Sterimol/L: 22.1663 
 
 Surface and Volume Properties
  Accessible surface: 649.663  Positive charged surface: 318.997  Negative charged surface: 330.666  Volume: 335
  Hydrophobic surface: 589.203  Hydrophilic surface: 60.46
 
 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: no related molecules available.