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ASINEX-ZINC04875354

 MMsINC code: MMs00392199
Type: Neutral
Formula: C20H30N6O
SMILES:   O=C(N)C1CCN(CC1)C(CC(C)C)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C20H30N6O/c1-15(2)14-18(25-11-9-17(10-12-25)19(21)27)20-22-23-24-26(20)13-8-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3,(H2,21,27)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=61.7059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.501 g/mol  logS: -2.90895  SlogP: 2.56217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175297  Sterimol/B1: 3.18116  Sterimol/B2: 3.47434  Sterimol/B3: 6.69442
  Sterimol/B4: 7.3357  Sterimol/L: 16.9533 
 
 Surface and Volume Properties
  Accessible surface: 635.584  Positive charged surface: 391.077  Negative charged surface: 211.086  Volume: 375.375
  Hydrophobic surface: 469.523  Hydrophilic surface: 166.061
 
 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


MMs00392200
ASINEX-ZINC04875354