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ASINEX-ZINC01347403

 MMsINC code: MMs00242206
Type: Neutral
Formula: C18H24N7+
SMILES:   [NH+]1(CCCC1)CCNc1nc(nc2n(nnc12)Cc1ccccc1)C
InChI:   InChI=1/C18H23N7/c1-14-20-17(19-9-12-24-10-5-6-11-24)16-18(21-14)25(23-22-16)13-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-13H2,1H3,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.439 g/mol  logS: -3.01182  SlogP: 0.93502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600861  Sterimol/B1: 2.10617  Sterimol/B2: 4.05462  Sterimol/B3: 4.40926
  Sterimol/B4: 7.80934  Sterimol/L: 18.3495 
 
 Surface and Volume Properties
  Accessible surface: 641.246  Positive charged surface: 463.052  Negative charged surface: 178.194  Volume: 340.625
  Hydrophobic surface: 508.11  Hydrophilic surface: 133.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00242207
ASINEX-ZINC01347403