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PUBCHEM-ZINC05913395

 MMsINC code: MMs03442040
Type: Neutral
Formula: C21H25ClN2O2
SMILES:   Clc1cc(C)c(OCCCC(=O)N\N=C(/CC)\c2ccc(cc2)C)cc1
InChI:   InChI=1/C21H25ClN2O2/c1-4-19(17-9-7-15(2)8-10-17)23-24-21(25)6-5-13-26-20-12-11-18(22)14-16(20)3/h7-12,14H,4-6,13H2,1-3H3,(H,24,25)/b23-19-

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Potential Energy
Epot(MMFF94)=104.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.896 g/mol  logS: -5.57527  SlogP: 5.04634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213359  Sterimol/B1: 2.13812  Sterimol/B2: 2.21977  Sterimol/B3: 3.92986
  Sterimol/B4: 9.17869  Sterimol/L: 19.2123 
 
 Surface and Volume Properties
  Accessible surface: 704.312  Positive charged surface: 411.804  Negative charged surface: 292.509  Volume: 371
  Hydrophobic surface: 627.945  Hydrophilic surface: 76.367
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.