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ASINEX-ZINC04968350

 MMsINC code: MMs00417292
Type: Neutral
Formula: C22H24N6O
SMILES:   OC1CCN(CC1)C(c1cc(ccc1)C#N)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C22H24N6O/c23-16-18-7-4-8-19(15-18)21(27-12-10-20(29)11-13-27)22-24-25-26-28(22)14-9-17-5-2-1-3-6-17/h1-8,15,20-21,29H,9-14H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.475 g/mol  logS: -3.23078  SlogP: 2.69545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185813  Sterimol/B1: 2.95271  Sterimol/B2: 3.72844  Sterimol/B3: 7.32765
  Sterimol/B4: 7.90711  Sterimol/L: 16.0926 
 
 Surface and Volume Properties
  Accessible surface: 642.053  Positive charged surface: 364.244  Negative charged surface: 244.726  Volume: 378.875
  Hydrophobic surface: 487.851  Hydrophilic surface: 154.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00417293
ASINEX-ZINC04968350