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ASINEX-ZINC04849901

 MMsINC code: MMs00380656
Type: Neutral
Formula: C19H26N6O
SMILES:   O=C(N)C1CCN(CC1)C(c1ccccc1)c1nnnn1C1CCCC1
InChI:   InChI=1/C19H26N6O/c20-18(26)15-10-12-24(13-11-15)17(14-6-2-1-3-7-14)19-21-22-23-25(19)16-8-4-5-9-16/h1-3,6-7,15-17H,4-5,8-13H2,(H2,20,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=57.8799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.458 g/mol  logS: -2.24398  SlogP: 2.2659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104951  Sterimol/B1: 2.56046  Sterimol/B2: 3.47418  Sterimol/B3: 4.6597
  Sterimol/B4: 9.79383  Sterimol/L: 15.5271 
 
 Surface and Volume Properties
  Accessible surface: 598.171  Positive charged surface: 391.081  Negative charged surface: 174.666  Volume: 348.5
  Hydrophobic surface: 476.224  Hydrophilic surface: 121.947
 
 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


MMs00380657
ASINEX-ZINC04849901