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ENAMINE-ZINC04786045

 MMsINC code: MMs01551756
Type: Neutral
Formula: C19H19N4+
SMILES:   [nH+]1c2c(n(CCC)c1\N=C\c1c3c([nH]c1)cccc3)cccc2
InChI:   InChI=1/C19H18N4/c1-2-11-23-18-10-6-5-9-17(18)22-19(23)21-13-14-12-20-16-8-4-3-7-15(14)16/h3-10,12-13,20H,2,11H2,1H3/p+1/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.389 g/mol  logS: -5.01956  SlogP: 4.3637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182165  Sterimol/B1: 2.0527  Sterimol/B2: 2.4484  Sterimol/B3: 3.05853
  Sterimol/B4: 9.16245  Sterimol/L: 16.187 
 
 Surface and Volume Properties
  Accessible surface: 557.491  Positive charged surface: 347.689  Negative charged surface: 204.167  Volume: 310.875
  Hydrophobic surface: 424.712  Hydrophilic surface: 132.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01551757
ENAMINE-ZINC04786045