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ASINEX-ZINC04230591

 MMsINC code: MMs00319782
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3207 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: 0.175872  Sterimol/B1: 2.37911  Sterimol/B2: 2.55357  Sterimol/B3: 6.0955
  Sterimol/B4: 11.7679  Sterimol/L: 12.8005 
 
 Surface and Volume Properties
  Accessible surface: 623.95  Positive charged surface: 427.676  Negative charged surface: 158.971  Volume: 376
  Hydrophobic surface: 578.002  Hydrophilic surface: 45.948
 
 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:


MMs00319781
ASINEX-ZINC04230591