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IBS-ZINC05190791

 MMsINC code: MMs01928565
Type: Neutral
Formula: C17H22N5+
SMILES:   [NH+]1(CCCC1CNc1ncnc2c1[nH]c1c2cccc1)CC
InChI:   InChI=1/C17H21N5/c1-2-22-9-5-6-12(22)10-18-17-16-15(19-11-20-17)13-7-3-4-8-14(13)21-16/h3-4,7-8,11-12,21H,2,5-6,9-10H2,1H3,(H,18,19,20)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.398 g/mol  logS: -3.25393  SlogP: 1.5902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299732  Sterimol/B1: 2.40613  Sterimol/B2: 3.66452  Sterimol/B3: 3.86244
  Sterimol/B4: 5.96787  Sterimol/L: 17.2237 
 
 Surface and Volume Properties
  Accessible surface: 561.528  Positive charged surface: 408.254  Negative charged surface: 148.059  Volume: 303.625
  Hydrophobic surface: 424.717  Hydrophilic surface: 136.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01928566
IBS-ZINC05190791