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ENAMINE-ZINC03175707

 MMsINC code: MMs01295708
Type: Ionized
Formula: C23H26FN4O2+
SMILES:   Fc1ccc(cc1)-c1nn(cc1C(=O)NCCC[NH+]1CCOCC1)-c1ccccc1
InChI:   InChI=1/C23H25FN4O2/c24-19-9-7-18(8-10-19)22-21(17-28(26-22)20-5-2-1-3-6-20)23(29)25-11-4-12-27-13-15-30-16-14-27/h1-3,5-10,17H,4,11-16H2,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.485 g/mol  logS: -4.74183  SlogP: 1.7134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765096  Sterimol/B1: 2.75202  Sterimol/B2: 3.96748  Sterimol/B3: 4.80331
  Sterimol/B4: 12.3172  Sterimol/L: 18.8596 
 
 Surface and Volume Properties
  Accessible surface: 721.473  Positive charged surface: 470.64  Negative charged surface: 250.833  Volume: 401.625
  Hydrophobic surface: 626.119  Hydrophilic surface: 95.354
 
 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:


MMs01295707
ENAMINE-ZINC03175707