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CHEMBLOCK-ZINC01080754

 MMsINC code: MMs00515418
Type: Neutral
Formula: C20H22N8O
SMILES:   O=C(N(N)c1nc(nc(n1)N(c1ccccc1)c1ccccc1)N1CCCC1)N
InChI:   InChI=1/C20H22N8O/c21-17(29)28(22)20-24-18(26-13-7-8-14-26)23-19(25-20)27(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14,22H2,(H2,21,29)

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Potential Energy
Epot(MMFF94)=107.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.451 g/mol  logS: -6.43957  SlogP: 2.7004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092741  Sterimol/B1: 3.35913  Sterimol/B2: 3.5628  Sterimol/B3: 5.93963
  Sterimol/B4: 8.82273  Sterimol/L: 15.3278 
 
 Surface and Volume Properties
  Accessible surface: 640.988  Positive charged surface: 450.642  Negative charged surface: 190.347  Volume: 368.25
  Hydrophobic surface: 463.656  Hydrophilic surface: 177.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.