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PUBCHEM-ZINC00808268

 MMsINC code: MMs02738563
Type: Ionized
Formula: C17H24N7+
SMILES:   [NH+](CCNc1ncnc2n(nnc12)Cc1ccccc1)(CC)CC
InChI:   InChI=1/C17H23N7/c1-3-23(4-2)11-10-18-16-15-17(20-13-19-16)24(22-21-15)12-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3,(H,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.428 g/mol  logS: -3.12157  SlogP: 0.8726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636406  Sterimol/B1: 2.43547  Sterimol/B2: 4.31059  Sterimol/B3: 4.66865
  Sterimol/B4: 6.73077  Sterimol/L: 17.469 
 
 Surface and Volume Properties
  Accessible surface: 628.085  Positive charged surface: 446.063  Negative charged surface: 182.022  Volume: 333.25
  Hydrophobic surface: 436.927  Hydrophilic surface: 191.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02738562
PUBCHEM-ZINC00808268