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ASINEX-ZINC04355771

 MMsINC code: MMs00327019
Type: Neutral
Formula: C18H24N7+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(nnc12)Cc1ccccc1)CCC
InChI:   InChI=1/C18H23N7/c1-2-8-23-9-11-24(12-10-23)17-16-18(20-14-19-17)25(22-21-16)13-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.439 g/mol  logS: -3.27592  SlogP: 0.6509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084299  Sterimol/B1: 3.27674  Sterimol/B2: 3.95423  Sterimol/B3: 4.65406
  Sterimol/B4: 6.79458  Sterimol/L: 17.0232 
 
 Surface and Volume Properties
  Accessible surface: 618.272  Positive charged surface: 464.035  Negative charged surface: 154.238  Volume: 340.125
  Hydrophobic surface: 460.526  Hydrophilic surface: 157.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00327020
ASINEX-ZINC04355771