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ASINEX-ZINC04968292

 MMsINC code: MMs00417200
Type: Neutral
Formula: C18H22N6O
SMILES:   O1CCN(CC1)C(c1ccc(cc1)C#N)c1nnnn1C1CCCC1
InChI:   InChI=1/C18H22N6O/c19-13-14-5-7-15(8-6-14)17(23-9-11-25-12-10-23)18-20-21-22-24(18)16-3-1-2-4-16/h5-8,16-17H,1-4,9-12H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.415 g/mol  logS: -2.29897  SlogP: 2.27248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138157  Sterimol/B1: 2.68433  Sterimol/B2: 4.39417  Sterimol/B3: 5.52804
  Sterimol/B4: 9.53404  Sterimol/L: 13.0083 
 
 Surface and Volume Properties
  Accessible surface: 573.434  Positive charged surface: 376.324  Negative charged surface: 164.85  Volume: 329.25
  Hydrophobic surface: 459.891  Hydrophilic surface: 113.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00417201
ASINEX-ZINC04968292