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PUBCHEM-ZINC04141367

 MMsINC code: MMs03093678
Type: Neutral
Formula: C19H23ClN2O2
SMILES:   Clc1cc(C)c(OCC(=O)N\N=C\2/CC(CC=C/2C)C(C)=C)cc1
InChI:   InChI=1/C19H23ClN2O2/c1-12(2)15-6-5-13(3)17(10-15)21-22-19(23)11-24-18-8-7-16(20)9-14(18)4/h5,7-9,15H,1,6,10-11H2,2-4H3,(H,22,23)/b21-17+/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.858 g/mol  logS: -4.99954  SlogP: 4.43182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286901  Sterimol/B1: 3.48364  Sterimol/B2: 3.59977  Sterimol/B3: 3.69076
  Sterimol/B4: 7.27623  Sterimol/L: 17.8207 
 
 Surface and Volume Properties
  Accessible surface: 649.651  Positive charged surface: 374.856  Negative charged surface: 274.794  Volume: 343
  Hydrophobic surface: 537.75  Hydrophilic surface: 111.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.