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ENAMINE-ZINC06145063

 MMsINC code: MMs01658891
Type: Neutral
Formula: C17H18F2N2O
SMILES:   Fc1cc(cc(F)c1)C(=O)NCC(N(C)C)c1ccccc1
InChI:   InChI=1/C17H18F2N2O/c1-21(2)16(12-6-4-3-5-7-12)11-20-17(22)13-8-14(18)10-15(19)9-13/h3-10,16H,11H2,1-2H3,(H,20,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.34 g/mol  logS: -3.78676  SlogP: 3.093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801925  Sterimol/B1: 2.26437  Sterimol/B2: 4.01142  Sterimol/B3: 4.87135
  Sterimol/B4: 5.58631  Sterimol/L: 16.3544 
 
 Surface and Volume Properties
  Accessible surface: 539.224  Positive charged surface: 319.009  Negative charged surface: 220.215  Volume: 287.25
  Hydrophobic surface: 501.088  Hydrophilic surface: 38.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01658892
ENAMINE-ZINC06145063