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IBS-ZINC02282379

 MMsINC code: MMs01823192
Type: Neutral
Formula: C21H23N4+
SMILES:   [nH+]1c2c(n(CCCCC)c1\N=C\c1c3c([nH]c1)cccc3)cccc2
InChI:   InChI=1/C21H22N4/c1-2-3-8-13-25-20-12-7-6-11-19(20)24-21(25)23-15-16-14-22-18-10-5-4-9-17(16)18/h4-7,9-12,14-15,22H,2-3,8,13H2,1H3/p+1/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.443 g/mol  logS: -6.05  SlogP: 5.1439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356057  Sterimol/B1: 2.12005  Sterimol/B2: 2.6466  Sterimol/B3: 3.48112
  Sterimol/B4: 11.4856  Sterimol/L: 16.1932 
 
 Surface and Volume Properties
  Accessible surface: 613.764  Positive charged surface: 394.484  Negative charged surface: 213.352  Volume: 346.5
  Hydrophobic surface: 478.453  Hydrophilic surface: 135.311
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01823193
IBS-ZINC02282379