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ENAMINE-ZINC06589185

 MMsINC code: MMs01680233
Type: Neutral
Formula: C18H17N4+
SMILES:   [nH+]1c2c(n(C)c1-c1cn(nc1-c1ccccc1)C)cccc2
InChI:   InChI=1/C18H16N4/c1-21-12-14(17(20-21)13-8-4-3-5-9-13)18-19-15-10-6-7-11-16(15)22(18)2/h3-12H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.362 g/mol  logS: -5.08509  SlogP: 3.7783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116373  Sterimol/B1: 2.45992  Sterimol/B2: 2.86675  Sterimol/B3: 4.1718
  Sterimol/B4: 9.70645  Sterimol/L: 13.4366 
 
 Surface and Volume Properties
  Accessible surface: 538.503  Positive charged surface: 363.907  Negative charged surface: 174.596  Volume: 292.625
  Hydrophobic surface: 463.143  Hydrophilic surface: 75.36
 
 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


MMs01680234
ENAMINE-ZINC06589185