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ASINEX-ZINC04696623

 MMsINC code: MMs00360416
Type: Neutral
Formula: C16H21Cl3N2O2
SMILES:   ClC(Cl)(Cl)C(NC(=O)c1ccc(cc1)C)N1CC(OC(C1)C)C
InChI:   InChI=1/C16H21Cl3N2O2/c1-10-4-6-13(7-5-10)14(22)20-15(16(17,18)19)21-8-11(2)23-12(3)9-21/h4-7,11-12,15H,8-9H2,1-3H3,(H,20,22)/t11-,12+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.715 g/mol  logS: -5.13721  SlogP: 3.95022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226264  Sterimol/B1: 3.80887  Sterimol/B2: 4.6111  Sterimol/B3: 5.95914
  Sterimol/B4: 6.24967  Sterimol/L: 14.1253 
 
 Surface and Volume Properties
  Accessible surface: 596.178  Positive charged surface: 290.667  Negative charged surface: 305.51  Volume: 333.375
  Hydrophobic surface: 374.414  Hydrophilic surface: 221.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.