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PUBCHEM-ZINC04508223

 MMsINC code: MMs03126779
Type: Neutral
Formula: C24H32FN3O2
SMILES:   Fc1ccc(cc1)Cn1c2c(CCCC2)c(C)c1C(=O)NCCCN1CCOCC1
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.537 g/mol  logS: -3.72446  SlogP: 3.58116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955795  Sterimol/B1: 2.25733  Sterimol/B2: 2.52112  Sterimol/B3: 6.62497
  Sterimol/B4: 9.79962  Sterimol/L: 18.4801 
 
 Surface and Volume Properties
  Accessible surface: 719.711  Positive charged surface: 536.846  Negative charged surface: 182.866  Volume: 412.75
  Hydrophobic surface: 661.435  Hydrophilic surface: 58.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03126780
PUBCHEM-ZINC04508223