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ASINEX-ZINC00413328

 MMsINC code: MMs00130077
Type: Neutral
Formula: C16H22N6O
SMILES:   O=C(N)C1CCN(CC1)Cc1nnnn1CCc1ccccc1
InChI:   InChI=1/C16H22N6O/c17-16(23)14-7-9-21(10-8-14)12-15-18-19-20-22(15)11-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H2,17,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.393 g/mol  logS: -1.34953  SlogP: 1.14587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138663  Sterimol/B1: 2.44255  Sterimol/B2: 3.37678  Sterimol/B3: 4.10764
  Sterimol/B4: 8.70148  Sterimol/L: 14.9711 
 
 Surface and Volume Properties
  Accessible surface: 563.384  Positive charged surface: 337.603  Negative charged surface: 191.548  Volume: 306.375
  Hydrophobic surface: 408.565  Hydrophilic surface: 154.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00130078
ASINEX-ZINC00413328