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ASINEX-ZINC00823844

 MMsINC code: MMs00182066
Type: Neutral
Formula: C19H27Cl3N2O2
SMILES:   ClC(Cl)(Cl)C(NC(=O)c1ccc(cc1)C(C)(C)C)N1CC(OC(C1)C)C
InChI:   InChI=1/C19H27Cl3N2O2/c1-12-10-24(11-13(2)26-12)17(19(20,21)22)23-16(25)14-6-8-15(9-7-14)18(3,4)5/h6-9,12-13,17H,10-11H2,1-5H3,(H,23,25)/t12-,13+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.796 g/mol  logS: -6.68287  SlogP: 4.9393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159252  Sterimol/B1: 1.969  Sterimol/B2: 4.70788  Sterimol/B3: 6.66504
  Sterimol/B4: 7.42499  Sterimol/L: 15.4486 
 
 Surface and Volume Properties
  Accessible surface: 663.406  Positive charged surface: 346.106  Negative charged surface: 317.301  Volume: 384.125
  Hydrophobic surface: 390.606  Hydrophilic surface: 272.8
 
 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.