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KEYORGANICS-ZINC04090841

 MMsINC code: MMs02122203
Type: Neutral
Formula: C19H22F2N2O
SMILES:   Fc1ccc(cc1)C(O)(CN1CCN(CC1)C)c1ccc(F)cc1
InChI:   InChI=1/C19H22F2N2O/c1-22-10-12-23(13-11-22)14-19(24,15-2-6-17(20)7-3-15)16-4-8-18(21)9-5-16/h2-9,24H,10-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.394 g/mol  logS: -3.45838  SlogP: 2.7596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193326  Sterimol/B1: 3.18493  Sterimol/B2: 3.55724  Sterimol/B3: 4.09927
  Sterimol/B4: 7.18099  Sterimol/L: 15.4273 
 
 Surface and Volume Properties
  Accessible surface: 551.73  Positive charged surface: 376.355  Negative charged surface: 175.375  Volume: 315.25
  Hydrophobic surface: 528.676  Hydrophilic surface: 23.054
 
 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


MMs02122204
KEYORGANICS-ZINC04090841