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CHEMDIV-ZINC02347204

 MMsINC code: MMs00874204
Type: Neutral
Formula: C20H25N7+2
SMILES:   [NH+]=1C[NH+](CNC=1Nc1nc(c2cc(C)c(cc2n1)C)C)Cc1cccnc1
InChI:   InChI=1/C20H23N7/c1-13-7-17-15(3)24-20(25-18(17)8-14(13)2)26-19-22-11-27(12-23-19)10-16-5-4-6-21-9-16/h4-9H,10-12H2,1-3H3,(H2,22,23,24,25,26)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-114.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.469 g/mol  logS: -4.05418  SlogP: -0.33174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443036  Sterimol/B1: 3.48634  Sterimol/B2: 3.57352  Sterimol/B3: 4.46383
  Sterimol/B4: 6.92367  Sterimol/L: 17.8166 
 
 Surface and Volume Properties
  Accessible surface: 654.918  Positive charged surface: 474.997  Negative charged surface: 174.355  Volume: 364.375
  Hydrophobic surface: 514.927  Hydrophilic surface: 139.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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


MMs00874205
CHEMDIV-ZINC02347204