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ASINEX-ZINC04618588

 MMsINC code: MMs00356506
Type: Neutral
Formula: C20H25N6+
SMILES:   [NH+]1(CCC(CC1)C)C(c1ncccc1)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C20H24N6/c1-16-10-13-25(14-11-16)19(18-9-5-6-12-21-18)20-22-23-24-26(20)15-17-7-3-2-4-8-17/h2-9,12,16,19H,10-11,13-15H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.462 g/mol  logS: -2.6083  SlogP: 1.8825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18799  Sterimol/B1: 4.08394  Sterimol/B2: 4.34163  Sterimol/B3: 6.166
  Sterimol/B4: 7.39275  Sterimol/L: 15.274 
 
 Surface and Volume Properties
  Accessible surface: 600.202  Positive charged surface: 392.097  Negative charged surface: 175.674  Volume: 355
  Hydrophobic surface: 523.312  Hydrophilic surface: 76.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs00356507
ASINEX-ZINC04618588