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CHEMDIV-ZINC01134563

 MMsINC code: MMs00863124
Type: Neutral
Formula: C21H21FN2O2
SMILES:   Fc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H21FN2O2/c1-23(2)17-7-9-18(10-8-17)24-19(12-14-21(25)26)11-13-20(24)15-3-5-16(22)6-4-15/h3-11,13H,12,14H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.409 g/mol  logS: -4.22925  SlogP: 4.36657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146886  Sterimol/B1: 2.1493  Sterimol/B2: 5.10623  Sterimol/B3: 5.61157
  Sterimol/B4: 9.41227  Sterimol/L: 13.4067 
 
 Surface and Volume Properties
  Accessible surface: 607.019  Positive charged surface: 392.376  Negative charged surface: 214.643  Volume: 342.625
  Hydrophobic surface: 502.976  Hydrophilic surface: 104.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00863125
CHEMDIV-ZINC01134563