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ASINEX-ZINC04968355

 MMsINC code: MMs00417299
Type: Neutral
Formula: C20H26N6O
SMILES:   OC1CCN(CC1)C(c1ccc(cc1)C#N)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H26N6O/c21-14-15-6-8-16(9-7-15)19(25-12-10-18(27)11-13-25)20-22-23-24-26(20)17-4-2-1-3-5-17/h6-9,17-19,27H,1-5,10-13H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.469 g/mol  logS: -2.87255  SlogP: 2.78708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150644  Sterimol/B1: 2.39135  Sterimol/B2: 4.97583  Sterimol/B3: 6.16717
  Sterimol/B4: 9.1588  Sterimol/L: 14.237 
 
 Surface and Volume Properties
  Accessible surface: 619.397  Positive charged surface: 396.548  Negative charged surface: 190.091  Volume: 359.25
  Hydrophobic surface: 464.914  Hydrophilic surface: 154.483
 
 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


MMs00417300
ASINEX-ZINC04968355