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PUBCHEM-ZINC00412376

 MMsINC code: MMs02678582
Type: Neutral
Formula: C19H23ClN2O2
SMILES:   Clc1nc2c(cc1CN(C(=O)C)C1CCCCC1)cc(OC)cc2
InChI:   InChI=1/C19H23ClN2O2/c1-13(23)22(16-6-4-3-5-7-16)12-15-10-14-11-17(24-2)8-9-18(14)21-19(15)20/h8-11,16H,3-7,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.858 g/mol  logS: -4.58799  SlogP: 4.8444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955084  Sterimol/B1: 2.1882  Sterimol/B2: 4.57803  Sterimol/B3: 5.37569
  Sterimol/B4: 6.55063  Sterimol/L: 15.1747 
 
 Surface and Volume Properties
  Accessible surface: 568.489  Positive charged surface: 367.423  Negative charged surface: 197.725  Volume: 328
  Hydrophobic surface: 503.108  Hydrophilic surface: 65.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.