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CHEMDIV-ZINC03912261

 MMsINC code: MMs00921141
Type: Neutral
Formula: C17H23N6+
SMILES:   [NH+](CCCNc1ncnc2n(ncc12)-c1cc(ccc1)C)(C)C
InChI:   InChI=1/C17H22N6/c1-13-6-4-7-14(10-13)23-17-15(11-21-23)16(19-12-20-17)18-8-5-9-22(2)3/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.413 g/mol  logS: -3.70974  SlogP: 1.07042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012221  Sterimol/B1: 2.29376  Sterimol/B2: 2.8238  Sterimol/B3: 3.38058
  Sterimol/B4: 7.14734  Sterimol/L: 20.2044 
 
 Surface and Volume Properties
  Accessible surface: 614.577  Positive charged surface: 482.658  Negative charged surface: 126.856  Volume: 324
  Hydrophobic surface: 471.624  Hydrophilic surface: 142.953
 
 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


MMs00921142
CHEMDIV-ZINC03912261