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NCID-ZINC06041254

 MMsINC code: MMs02519458
Type: Neutral
Formula: C20H19N3O4
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\1/Nc2c(cccc2)/C/1=N\OCCOCCO
InChI:   InChI=1/C20H19N3O4/c24-9-10-26-11-12-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)25/h1-8,21,24H,9-12H2,(H,22,25)/b19-17-,23-18-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.50253  SlogP: 2.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212641  Sterimol/B1: 2.52629  Sterimol/B2: 3.15705  Sterimol/B3: 7.00829
  Sterimol/B4: 7.458  Sterimol/L: 15.2429 
 
 Surface and Volume Properties
  Accessible surface: 598.866  Positive charged surface: 414.092  Negative charged surface: 184.774  Volume: 338.875
  Hydrophobic surface: 440.348  Hydrophilic surface: 158.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.