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CHEMDIV-ZINC02719605

 MMsINC code: MMs00885872
Type: Neutral
Formula: C20H20N5+
SMILES:   [nH+]1c2ncnc(NCCC(c3ccccc3)c3ccccc3)c2[nH]c1
InChI:   InChI=1/C20H19N5/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)11-12-21-19-18-20(23-13-22-18)25-14-24-19/h1-10,13-14,17H,11-12H2,(H2,21,22,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.415 g/mol  logS: -5.22887  SlogP: 3.4061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985909  Sterimol/B1: 2.4183  Sterimol/B2: 3.13473  Sterimol/B3: 5.00986
  Sterimol/B4: 9.09371  Sterimol/L: 16.2354 
 
 Surface and Volume Properties
  Accessible surface: 614.998  Positive charged surface: 431.109  Negative charged surface: 183.889  Volume: 335.75
  Hydrophobic surface: 422.86  Hydrophilic surface: 192.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00885873
CHEMDIV-ZINC02719605