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CHEMBLOCK-ZINC04481452

 MMsINC code: MMs00553291
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(CC)C(=O)/C(=N/NC(=O)c1cc(ccc1)C)/CC(=O)c1ccc(cc1)C
InChI:   InChI=1/C21H22N2O4/c1-4-27-21(26)18(13-19(24)16-10-8-14(2)9-11-16)22-23-20(25)17-7-5-6-15(3)12-17/h5-12H,4,13H2,1-3H3,(H,23,25)/b22-18-

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Potential Energy
Epot(MMFF94)=102.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -5.73344  SlogP: 3.22534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297185  Sterimol/B1: 2.5239  Sterimol/B2: 3.14511  Sterimol/B3: 4.01999
  Sterimol/B4: 9.06653  Sterimol/L: 20.483 
 
 Surface and Volume Properties
  Accessible surface: 672.167  Positive charged surface: 400.48  Negative charged surface: 271.687  Volume: 357.25
  Hydrophobic surface: 549.069  Hydrophilic surface: 123.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.