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CHEMDIV-ZINC06872542

 MMsINC code: MMs01050141
Type: Ionized
Formula: C16H19FN3O3+
SMILES:   Fc1ccc(cc1)-c1noc(c1)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C16H18FN3O3/c17-13-3-1-12(2-4-13)14-11-15(23-19-14)16(21)18-5-6-20-7-9-22-10-8-20/h1-4,11H,5-10H2,(H,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.344 g/mol  logS: -3.18542  SlogP: 0.1256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191798  Sterimol/B1: 2.50925  Sterimol/B2: 2.93983  Sterimol/B3: 3.47728
  Sterimol/B4: 5.09902  Sterimol/L: 19.5753 
 
 Surface and Volume Properties
  Accessible surface: 574.242  Positive charged surface: 382.978  Negative charged surface: 191.264  Volume: 298.25
  Hydrophobic surface: 454.576  Hydrophilic surface: 119.666
 
 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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Parent related molecule:


MMs01050140
CHEMDIV-ZINC06872542