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CHEMBRIDGE-ZINC04037538

 MMsINC code: MMs00760311
Type: Neutral
Formula: C18H21N5+2
SMILES:   [nH+]1c2c(n(CCC)c1Nc1[nH+]c3c(n1C)cccc3)cccc2
InChI:   InChI=1/C18H19N5/c1-3-12-23-16-11-7-5-9-14(16)20-18(23)21-17-19-13-8-4-6-10-15(13)22(17)2/h4-11H,3,12H2,1-2H3,(H,19,20,21)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.02281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.401 g/mol  logS: -5.3163  SlogP: 3.5404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459942  Sterimol/B1: 2.12574  Sterimol/B2: 2.72717  Sterimol/B3: 3.42163
  Sterimol/B4: 9.66227  Sterimol/L: 15.5046 
 
 Surface and Volume Properties
  Accessible surface: 572.522  Positive charged surface: 404.087  Negative charged surface: 168.434  Volume: 314.25
  Hydrophobic surface: 454.084  Hydrophilic surface: 118.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs00760312
CHEMBRIDGE-ZINC04037538