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ASINEX-ZINC00301166

 MMsINC code: MMs00113876
Type: Neutral
Formula: C20H22N6
SMILES:   n1c2c(n(c1)CN1CCN(CC1)Cn1c3c(nc1)cccc3)cccc2
InChI:   InChI=1/C20H22N6/c1-3-7-19-17(5-1)21-13-25(19)15-23-9-11-24(12-10-23)16-26-14-22-18-6-2-4-8-20(18)26/h1-8,13-14H,9-12,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.438 g/mol  logS: -3.16226  SlogP: 3.1516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104931  Sterimol/B1: 3.13877  Sterimol/B2: 3.38285  Sterimol/B3: 5.24823
  Sterimol/B4: 5.259  Sterimol/L: 17.8534 
 
 Surface and Volume Properties
  Accessible surface: 610.047  Positive charged surface: 416.398  Negative charged surface: 193.648  Volume: 346.625
  Hydrophobic surface: 537.655  Hydrophilic surface: 72.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs00113877
ASINEX-ZINC00301166