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ASINEX-ZINC00354985

 MMsINC code: MMs00123343
Type: Neutral
Formula: C17H19N4+
SMILES:   [nH+]1c2c([nH]c1C)cc(\N=C\c1ccc(N(C)C)cc1)cc2
InChI:   InChI=1/C17H18N4/c1-12-19-16-9-6-14(10-17(16)20-12)18-11-13-4-7-15(8-5-13)21(2)3/h4-11H,1-3H3,(H,19,20)/p+1/b18-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.367 g/mol  logS: -3.62463  SlogP: 3.10702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404293  Sterimol/B1: 2.65579  Sterimol/B2: 2.95209  Sterimol/B3: 4.29009
  Sterimol/B4: 4.61314  Sterimol/L: 19.1797 
 
 Surface and Volume Properties
  Accessible surface: 571.219  Positive charged surface: 422.773  Negative charged surface: 148.446  Volume: 293.625
  Hydrophobic surface: 476.866  Hydrophilic surface: 94.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00123344
ASINEX-ZINC00354985