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PUBCHEM-ZINC05680064

 MMsINC code: MMs03345515
Type: Ionized
Formula: C18H22N5+
SMILES:   [NH+](CCc1nc(NCc2cccnc2)c2c(n1)cccc2)(C)C
InChI:   InChI=1/C18H21N5/c1-23(2)11-9-17-21-16-8-4-3-7-15(16)18(22-17)20-13-14-6-5-10-19-12-14/h3-8,10,12H,9,11,13H2,1-2H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.409 g/mol  logS: -2.49225  SlogP: 1.59027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679474  Sterimol/B1: 2.70507  Sterimol/B2: 3.43823  Sterimol/B3: 4.1732
  Sterimol/B4: 8.69736  Sterimol/L: 16.3456 
 
 Surface and Volume Properties
  Accessible surface: 612.689  Positive charged surface: 468.013  Negative charged surface: 139.394  Volume: 320
  Hydrophobic surface: 494.795  Hydrophilic surface: 117.894
 
 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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Parent related molecule:


MMs03345514
PUBCHEM-ZINC05680064