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CHEMDIV-ZINC01283109

 MMsINC code: MMs00865088
Type: Ionized
Formula: C25H25F2N2O+
SMILES:   Fc1ccc(cc1)C[NH+](Cc1ccc(F)cc1)CCc1c2cc(OC)ccc2[nH]c1
InChI:   InChI=1/C25H24F2N2O/c1-30-23-10-11-25-24(14-23)20(15-28-25)12-13-29(16-18-2-6-21(26)7-3-18)17-19-4-8-22(27)9-5-19/h2-11,14-15,28H,12-13,16-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.484 g/mol  logS: -5.75945  SlogP: 4.81527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973148  Sterimol/B1: 2.85735  Sterimol/B2: 3.21746  Sterimol/B3: 5.48855
  Sterimol/B4: 9.10316  Sterimol/L: 16.8028 
 
 Surface and Volume Properties
  Accessible surface: 697.755  Positive charged surface: 421.506  Negative charged surface: 271.848  Volume: 402.5
  Hydrophobic surface: 629.167  Hydrophilic surface: 68.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00865087
CHEMDIV-ZINC01283109