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PUBCHEM-ZINC06186658

MMsINC code: MMs03587760

Type: Neutral
Formula: C17H14Cl2N2O2
SMILES:   Clc1cc(NC(=O)C(Oc2ccc(Cl)cc2)(C)C)ccc1C#N
InChI:   InChI=1/C17H14Cl2N2O2/c1-17(2,23-14-7-4-12(18)5-8-14)16(22)21-13-6-3-11(10-20)15(19)9-13/h3-9H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.217 g/mol  logS: -5.90562  SlogP: 4.66118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077452  Sterimol/B1: 2.03892  Sterimol/B2: 3.50272  Sterimol/B3: 4.61681
  Sterimol/B4: 8.08912  Sterimol/L: 15.1112 
 
 Surface and Volume Properties
  Accessible surface: 567.779  Positive charged surface: 240.283  Negative charged surface: 327.496  Volume: 306
  Hydrophobic surface: 433.2  Hydrophilic surface: 134.579
 
 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.