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PUBCHEM-ZINC00504824

MMsINC code: MMs02694516

Type: Neutral
Formula: C19H23ClN2O2
SMILES:   Clc1ccc(OCC(=O)N\N=C\2/CC(CC=C/2C)C(C)=C)cc1C
InChI:   InChI=1/C19H23ClN2O2/c1-12(2)15-6-5-13(3)18(10-15)21-22-19(23)11-24-16-7-8-17(20)14(4)9-16/h5,7-9,15H,1,6,10-11H2,2-4H3,(H,22,23)/b21-18+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=103.253 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: 0.0252898  Sterimol/B1: 3.41313  Sterimol/B2: 3.66045  Sterimol/B3: 4.94027
  Sterimol/B4: 6.06877  Sterimol/L: 18.0181 
 
 Surface and Volume Properties
  Accessible surface: 649.857  Positive charged surface: 376.033  Negative charged surface: 273.824  Volume: 343.25
  Hydrophobic surface: 531.109  Hydrophilic surface: 118.748
 
 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.