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ASINEX-ZINC04230590

 MMsINC code: MMs00319780
Type: Tautomer
Formula: C22H28N6
SMILES:   n1nnn(c1C(N1CCCCC1)c1cc2c(nccc2)cc1)C1CCCCC1
InChI:   InChI=1/C22H28N6/c1-3-9-19(10-4-1)28-22(24-25-26-28)21(27-14-5-2-6-15-27)18-11-12-20-17(16-18)8-7-13-23-20/h7-8,11-13,16,19,21H,1-6,9-10,14-15H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.508 g/mol  logS: -3.51447  SlogP: 4.4928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164511  Sterimol/B1: 2.39594  Sterimol/B2: 2.63408  Sterimol/B3: 6.04314
  Sterimol/B4: 11.8498  Sterimol/L: 12.9232 
 
 Surface and Volume Properties
  Accessible surface: 627.749  Positive charged surface: 425.611  Negative charged surface: 163.674  Volume: 377.125
  Hydrophobic surface: 578.552  Hydrophilic surface: 49.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00319779
ASINEX-ZINC04230590