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CHEMDIV-ZINC06750813

MMsINC code: MMs01013626

Type: Neutral
Formula: C19H17ClN2O2
SMILES:   Clc1c2cc(n3CC(Oc(c23)cc1)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C19H17ClN2O2/c1-12-11-22-16(19(23)21-10-13-5-3-2-4-6-13)9-14-15(20)7-8-17(24-12)18(14)22/h2-9,12H,10-11H2,1H3,(H,21,23)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.7632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.81 g/mol  logS: -4.89646  SlogP: 4.5384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612446  Sterimol/B1: 2.33994  Sterimol/B2: 3.44624  Sterimol/B3: 3.99998
  Sterimol/B4: 8.56801  Sterimol/L: 15.8525 
 
 Surface and Volume Properties
  Accessible surface: 578.822  Positive charged surface: 308.056  Negative charged surface: 265.323  Volume: 313.375
  Hydrophobic surface: 497.609  Hydrophilic surface: 81.213
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.