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PUBCHEM-ZINC05247970

 MMsINC code: MMs03227684
Type: Neutral
Formula: C19H21ClN2O2
SMILES:   Clc1cc(C)c(OCC(=O)N\N=C(\C)/c2ccc(cc2)CC)cc1
InChI:   InChI=1/C19H21ClN2O2/c1-4-15-5-7-16(8-6-15)14(3)21-22-19(23)12-24-18-10-9-17(20)11-13(18)2/h5-11H,4,12H2,1-3H3,(H,22,23)/b21-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.842 g/mol  logS: -5.80503  SlogP: 4.12999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109345  Sterimol/B1: 2.05855  Sterimol/B2: 3.52294  Sterimol/B3: 3.59769
  Sterimol/B4: 5.86638  Sterimol/L: 21.8083 
 
 Surface and Volume Properties
  Accessible surface: 645.87  Positive charged surface: 359.205  Negative charged surface: 286.665  Volume: 334.75
  Hydrophobic surface: 558.188  Hydrophilic surface: 87.682
 
 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.