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NCID-ZINC01661791

 MMsINC code: MMs02298735
Type: Neutral
Formula: C20H17N3O4
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\1/Nc2c(cccc2)/C/1=N\OCC(OCC)=O
InChI:   InChI=1/C20H17N3O4/c1-2-26-16(24)11-27-23-18-13-8-4-6-10-15(13)21-19(18)17-12-7-3-5-9-14(12)22-20(17)25/h3-10,21H,2,11H2,1H3,(H,22,25)/b19-17-,23-18+

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Potential Energy
Epot(MMFF94)=131.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.373 g/mol  logS: -5.29781  SlogP: 2.7593  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0114543  Sterimol/B1: 2.40476  Sterimol/B2: 2.65984  Sterimol/B3: 5.86021
  Sterimol/B4: 8.95837  Sterimol/L: 16.6862 
 
 Surface and Volume Properties
  Accessible surface: 619.06  Positive charged surface: 388.047  Negative charged surface: 231.012  Volume: 332.25
  Hydrophobic surface: 452.994  Hydrophilic surface: 166.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.