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PUBCHEM-ZINC00013120

 MMsINC code: MMs02626521
Type: Neutral
Formula: C17H19FN2O2
SMILES:   Fc1cc(ccc1)COc1ccc(cc1)CNC(C(=O)N)C
InChI:   InChI=1/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.349 g/mol  logS: -3.84441  SlogP: 2.9009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410401  Sterimol/B1: 2.48886  Sterimol/B2: 2.67438  Sterimol/B3: 4.47661
  Sterimol/B4: 5.01646  Sterimol/L: 18.9683 
 
 Surface and Volume Properties
  Accessible surface: 586.304  Positive charged surface: 343.696  Negative charged surface: 242.608  Volume: 294.375
  Hydrophobic surface: 438.541  Hydrophilic surface: 147.763
 
 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


MMs02626522
PUBCHEM-ZINC00013120