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ASINEX-ZINC04986266

 MMsINC code: MMs00423100
Type: Neutral
Formula: C20H20N4O3
SMILES:   O1c2c(OCC1CNC(=O)c1nnn(c1)C(C)c1ccccc1)cccc2
InChI:   InChI=1/C20H20N4O3/c1-14(15-7-3-2-4-8-15)24-12-17(22-23-24)20(25)21-11-16-13-26-18-9-5-6-10-19(18)27-16/h2-10,12,14,16H,11,13H2,1H3,(H,21,25)/t14-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=91.7405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.405 g/mol  logS: -3.67329  SlogP: 2.5527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566432  Sterimol/B1: 2.16473  Sterimol/B2: 3.9121  Sterimol/B3: 5.60496
  Sterimol/B4: 6.33123  Sterimol/L: 19.2973 
 
 Surface and Volume Properties
  Accessible surface: 652.302  Positive charged surface: 386.119  Negative charged surface: 266.183  Volume: 345.75
  Hydrophobic surface: 517.76  Hydrophilic surface: 134.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.