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ENAMINE-ZINC06880995

MMsINC code: MMs01709187

Type: Neutral
Formula: C18H19Cl3N2O
SMILES:   Clc1cc(ccc1Cl)C(NC(=O)CN(Cc1ccc(Cl)cc1)C)C
InChI:   InChI=1/C18H19Cl3N2O/c1-12(14-5-8-16(20)17(21)9-14)22-18(24)11-23(2)10-13-3-6-15(19)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,22,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.2649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.722 g/mol  logS: -5.72688  SlogP: 5.3179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716401  Sterimol/B1: 1.969  Sterimol/B2: 3.5902  Sterimol/B3: 5.15429
  Sterimol/B4: 6.0711  Sterimol/L: 20.5201 
 
 Surface and Volume Properties
  Accessible surface: 644.53  Positive charged surface: 308.836  Negative charged surface: 335.694  Volume: 345
  Hydrophobic surface: 588.612  Hydrophilic surface: 55.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01709188
ENAMINE-ZINC06880995