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PUBCHEM-ZINC01468209

 MMsINC code: MMs02810360
Type: Neutral
Formula: C21H20N2O3
SMILES:   O(C(=O)C)c1ccc2c(cccc2)c1\C=C/1\N2C(=NC\1=O)CCCCC2
InChI:   InChI=1/C21H20N2O3/c1-14(24)26-19-11-10-15-7-4-5-8-16(15)17(19)13-18-21(25)22-20-9-3-2-6-12-23(18)20/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3/b18-13+

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Potential Energy
Epot(MMFF94)=128.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -5.49478  SlogP: 3.9207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102025  Sterimol/B1: 2.25996  Sterimol/B2: 2.78818  Sterimol/B3: 4.92267
  Sterimol/B4: 9.4431  Sterimol/L: 15.0997 
 
 Surface and Volume Properties
  Accessible surface: 574.092  Positive charged surface: 338.931  Negative charged surface: 223.688  Volume: 330.625
  Hydrophobic surface: 488.628  Hydrophilic surface: 85.464
 
 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.