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IBS-ZINC02255247

 MMsINC code: MMs01816220
Type: Neutral
Formula: C18H22N5+
SMILES:   [NH+](CCCNc1nc(nc2c1cccc2)-c1ccncc1)(C)C
InChI:   InChI=1/C18H21N5/c1-23(2)13-5-10-20-18-15-6-3-4-7-16(15)21-17(22-18)14-8-11-19-12-9-14/h3-4,6-9,11-12H,5,10,13H2,1-2H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.409 g/mol  logS: -3.74493  SlogP: 1.6383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024814  Sterimol/B1: 2.46141  Sterimol/B2: 4.07896  Sterimol/B3: 5.56236
  Sterimol/B4: 8.00307  Sterimol/L: 15.9102 
 
 Surface and Volume Properties
  Accessible surface: 601.565  Positive charged surface: 461.252  Negative charged surface: 130.561  Volume: 321
  Hydrophobic surface: 479.331  Hydrophilic surface: 122.234
 
 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


MMs01816221
IBS-ZINC02255247