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PUBCHEM-ZINC04508223

 MMsINC code: MMs03126780
Type: Ionized
Formula: C24H33FN3O2+
SMILES:   Fc1ccc(cc1)Cn1c2c(CCCC2)c(C)c1C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C24H32FN3O2/c1-18-21-5-2-3-6-22(21)28(17-19-7-9-20(25)10-8-19)23(18)24(29)26-11-4-12-27-13-15-30-16-14-27/h7-10H,2-6,11-17H2,1H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.545 g/mol  logS: -3.70007  SlogP: 2.16406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858106  Sterimol/B1: 2.1874  Sterimol/B2: 3.55285  Sterimol/B3: 5.51547
  Sterimol/B4: 10.2349  Sterimol/L: 18.42 
 
 Surface and Volume Properties
  Accessible surface: 719.956  Positive charged surface: 549.705  Negative charged surface: 170.25  Volume: 419.875
  Hydrophobic surface: 644.54  Hydrophilic surface: 75.416
 
 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:


MMs03126779
PUBCHEM-ZINC04508223