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ENAMINE-ZINC06602802

 MMsINC code: MMs01684017
Type: Neutral
Formula: C18H21FN2O2
SMILES:   Fc1ccc(cc1)C(NCC(=O)NCc1ccc(OC)cc1)C
InChI:   InChI=1/C18H21FN2O2/c1-13(15-5-7-16(19)8-6-15)20-12-18(22)21-11-14-3-9-17(23-2)10-4-14/h3-10,13,20H,11-12H2,1-2H3,(H,21,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.376 g/mol  logS: -3.73842  SlogP: 3.1632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553866  Sterimol/B1: 2.24877  Sterimol/B2: 2.57335  Sterimol/B3: 5.37794
  Sterimol/B4: 5.62898  Sterimol/L: 20.2286 
 
 Surface and Volume Properties
  Accessible surface: 613.058  Positive charged surface: 388.891  Negative charged surface: 224.167  Volume: 313.25
  Hydrophobic surface: 517.77  Hydrophilic surface: 95.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01684018
ENAMINE-ZINC06602802