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ENAMINE-ZINC03577119

 MMsINC code: MMs01516143
Type: Neutral
Formula: C22H22N8O
SMILES:   O=C(N\N=C\c1c(n(nc1C)Cc1ccccc1)C)Cn1nc(nn1)-c1ccccc1
InChI:   InChI=1/C22H22N8O/c1-16-20(17(2)29(26-16)14-18-9-5-3-6-10-18)13-23-24-21(31)15-30-27-22(25-28-30)19-11-7-4-8-12-19/h3-13H,14-15H2,1-2H3,(H,24,31)/b23-13+

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Potential Energy
Epot(MMFF94)=114.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.473 g/mol  logS: -4.81957  SlogP: 2.88484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503032  Sterimol/B1: 2.31923  Sterimol/B2: 5.00601  Sterimol/B3: 5.32496
  Sterimol/B4: 6.54784  Sterimol/L: 21.2585 
 
 Surface and Volume Properties
  Accessible surface: 733.762  Positive charged surface: 432.899  Negative charged surface: 300.864  Volume: 396.625
  Hydrophobic surface: 572.157  Hydrophilic surface: 161.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.