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ASINEX-ZINC04875334

 MMsINC code: MMs00392182
Type: Neutral
Formula: C19H28N6O
SMILES:   O=C(N)C1CCN(CC1)C(C(C)C)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C19H28N6O/c1-14(2)17(24-11-9-16(10-12-24)18(20)26)19-21-22-23-25(19)13-8-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H2,20,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=61.8372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.474 g/mol  logS: -2.08028  SlogP: 2.17207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152036  Sterimol/B1: 2.2033  Sterimol/B2: 2.94051  Sterimol/B3: 5.72493
  Sterimol/B4: 7.7349  Sterimol/L: 17.009 
 
 Surface and Volume Properties
  Accessible surface: 608.545  Positive charged surface: 374.249  Negative charged surface: 201.888  Volume: 354.25
  Hydrophobic surface: 448.084  Hydrophilic surface: 160.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00392183
ASINEX-ZINC04875334