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CHEMBRIDGE-ZINC01189254

 MMsINC code: MMs00684313
Type: Ionized
Formula: C24H27F3N2O+2
SMILES:   FC(F)(F)c1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1c2c(cccc2)c(OC)cc1
InChI:   InChI=1/C24H25F3N2O/c1-30-23-11-8-19(21-4-2-3-5-22(21)23)17-29-14-12-28(13-15-29)16-18-6-9-20(10-7-18)24(25,26)27/h2-11H,12-17H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.487 g/mol  logS: -6.00699  SlogP: 3.1951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099725  Sterimol/B1: 2.08167  Sterimol/B2: 4.14274  Sterimol/B3: 4.67377
  Sterimol/B4: 8.73721  Sterimol/L: 17.9335 
 
 Surface and Volume Properties
  Accessible surface: 687.06  Positive charged surface: 436.331  Negative charged surface: 242.754  Volume: 401.625
  Hydrophobic surface: 546.986  Hydrophilic surface: 140.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00684312
CHEMBRIDGE-ZINC01189254