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CHEMDIV-ZINC04730858

 MMsINC code: MMs00945200
Type: Ionized
Formula: C17H20FN4O+
SMILES:   Fc1cc(NC(=O)C[NH+]2CCN(CC2)c2ncccc2)ccc1
InChI:   InChI=1/C17H19FN4O/c18-14-4-3-5-15(12-14)20-17(23)13-21-8-10-22(11-9-21)16-6-1-2-7-19-16/h1-7,12H,8-11,13H2,(H,20,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.372 g/mol  logS: -2.67916  SlogP: 0.5643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484811  Sterimol/B1: 2.45214  Sterimol/B2: 2.55262  Sterimol/B3: 4.69109
  Sterimol/B4: 5.28468  Sterimol/L: 19.183 
 
 Surface and Volume Properties
  Accessible surface: 575.601  Positive charged surface: 398.759  Negative charged surface: 176.841  Volume: 307.375
  Hydrophobic surface: 491.837  Hydrophilic surface: 83.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00945199
CHEMDIV-ZINC04730858