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PUBCHEM-ZINC00218659

 MMsINC code: MMs02641388
Type: Ionized
Formula: C17H25N4O2+
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCC[NH+](C)C)cccc2
InChI:   InChI=1/C17H24N4O2/c1-20(2)11-9-18-16(22)13-6-5-10-21(12-13)17-19-14-7-3-4-8-15(14)23-17/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,18,22)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -2.89897  SlogP: 0.3049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044393  Sterimol/B1: 2.75274  Sterimol/B2: 3.26813  Sterimol/B3: 3.80228
  Sterimol/B4: 8.63512  Sterimol/L: 17.4194 
 
 Surface and Volume Properties
  Accessible surface: 607.411  Positive charged surface: 486.332  Negative charged surface: 121.079  Volume: 322
  Hydrophobic surface: 466.728  Hydrophilic surface: 140.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02641387
PUBCHEM-ZINC00218659