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PUBCHEM-ZINC03174558

 MMsINC code: MMs03005207
Type: Ionized
Formula: C22H23FN3O2+
SMILES:   Fc1ccc(cc1)C([NH+]1CCOCC1)CNC(=O)c1cc2c(nccc2)cc1
InChI:   InChI=1/C22H22FN3O2/c23-19-6-3-16(4-7-19)21(26-10-12-28-13-11-26)15-25-22(27)18-5-8-20-17(14-18)2-1-9-24-20/h1-9,14,21H,10-13,15H2,(H,25,27)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.443 g/mol  logS: -4.34741  SlogP: 1.8556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646411  Sterimol/B1: 3.02827  Sterimol/B2: 3.84164  Sterimol/B3: 4.36866
  Sterimol/B4: 8.29325  Sterimol/L: 17.5927 
 
 Surface and Volume Properties
  Accessible surface: 635.627  Positive charged surface: 426.67  Negative charged surface: 203.852  Volume: 366.125
  Hydrophobic surface: 548.451  Hydrophilic surface: 87.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03005206
PUBCHEM-ZINC03174558