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ASINEX-ZINC01376768

 MMsINC code: MMs00251035
Type: Neutral
Formula: C22H22N6O2
SMILES:   O1CCCC1CN(C(=O)c1cccnc1)CC=1c2n(nnn2)-c2c(C=1)cccc2C
InChI:   InChI=1/C22H22N6O2/c1-15-5-2-6-16-11-18(21-24-25-26-28(21)20(15)16)13-27(14-19-8-4-10-30-19)22(29)17-7-3-9-23-12-17/h2-3,5-7,9,11-12,19H,4,8,10,13-14H2,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=142.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.458 g/mol  logS: -2.92835  SlogP: 2.54112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11218  Sterimol/B1: 2.20109  Sterimol/B2: 4.16533  Sterimol/B3: 5.80396
  Sterimol/B4: 7.71492  Sterimol/L: 15.1965 
 
 Surface and Volume Properties
  Accessible surface: 628.535  Positive charged surface: 406.321  Negative charged surface: 188.931  Volume: 375.875
  Hydrophobic surface: 561.276  Hydrophilic surface: 67.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.