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NCID-ZINC05539583

 MMsINC code: MMs02471267
Type: Neutral
Formula: C21H25FN2O2
SMILES:   Fc1ccc(cc1)\C=C/C(=O)c1cc(CN(C)C)c(O)c(c1)CN(C)C
InChI:   InChI=1/C21H25FN2O2/c1-23(2)13-17-11-16(12-18(21(17)26)14-24(3)4)20(25)10-7-15-5-8-19(22)9-6-15/h5-12,26H,13-14H2,1-4H3/b10-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.441 g/mol  logS: -3.63944  SlogP: 4.0834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0879765  Sterimol/B1: 2.35887  Sterimol/B2: 2.94381  Sterimol/B3: 5.32218
  Sterimol/B4: 9.63772  Sterimol/L: 15.8126 
 
 Surface and Volume Properties
  Accessible surface: 639.834  Positive charged surface: 478.76  Negative charged surface: 161.074  Volume: 356.375
  Hydrophobic surface: 583.752  Hydrophilic surface: 56.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02471268
NCID-ZINC05539583