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IBS-ZINC04301413

 MMsINC code: MMs01883317
Type: Neutral
Formula: C18H23N6+
SMILES:   [NH+]1(CCCCC1)CCNc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C18H22N6/c1-3-7-15(8-4-1)24-18-16(13-22-24)17(20-14-21-18)19-9-12-23-10-5-2-6-11-23/h1,3-4,7-8,13-14H,2,5-6,9-12H2,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.424 g/mol  logS: -3.7882  SlogP: 1.2962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171707  Sterimol/B1: 3.2623  Sterimol/B2: 3.39787  Sterimol/B3: 4.4055
  Sterimol/B4: 4.48  Sterimol/L: 20.353 
 
 Surface and Volume Properties
  Accessible surface: 608.021  Positive charged surface: 455.219  Negative charged surface: 146.426  Volume: 328.375
  Hydrophobic surface: 504.317  Hydrophilic surface: 103.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01883318
IBS-ZINC04301413