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ANALYTICONDISCOVERY-ZINC04236114

 MMsINC code: MMs00031885
Type: Neutral
Formula: C17H18N2O4
SMILES:   O1C2C(OCC2O)C(NC(=O)Nc2c3c(ccc2)cccc3)C1
InChI:   InChI=1/C17H18N2O4/c20-14-9-23-15-13(8-22-16(14)15)19-17(21)18-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-16,20H,8-9H2,(H2,18,19,21)/t13-,14+,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=99.9524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.341 g/mol  logS: -3.68649  SlogP: 1.4884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321514  Sterimol/B1: 3.22614  Sterimol/B2: 3.29287  Sterimol/B3: 3.64026
  Sterimol/B4: 6.64254  Sterimol/L: 17.4948 
 
 Surface and Volume Properties
  Accessible surface: 546.653  Positive charged surface: 366.224  Negative charged surface: 170.072  Volume: 287.25
  Hydrophobic surface: 420.544  Hydrophilic surface: 126.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.