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ASINEX-ZINC04975235

 MMsINC code: MMs00419560
Type: Tautomer
Formula: C18H24N6
SMILES:   n1c(cc(nc1NC(=N)N1CCN(CC1)Cc1ccccc1)C)C
InChI:   InChI=1/C18H24N6/c1-14-12-15(2)21-18(20-14)22-17(19)24-10-8-23(9-11-24)13-16-6-4-3-5-7-16/h3-7,12H,8-11,13H2,1-2H3,(H2,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.432 g/mol  logS: -3.46897  SlogP: 2.52431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317086  Sterimol/B1: 2.72478  Sterimol/B2: 3.37535  Sterimol/B3: 3.38112
  Sterimol/B4: 7.2141  Sterimol/L: 17.5283 
 
 Surface and Volume Properties
  Accessible surface: 614.581  Positive charged surface: 436.205  Negative charged surface: 178.376  Volume: 328.25
  Hydrophobic surface: 520.631  Hydrophilic surface: 93.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00419559
ASINEX-ZINC04975235