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ENAMINE-ZINC03191883

 MMsINC code: MMs01301502
Type: Neutral
Formula: C22H22FN3O3
SMILES:   Fc1ccc(cc1)C1NC(=O)N\C(=C/N2CCCc3c2cccc3)\C1C(OC)=O
InChI:   InChI=1/C22H22FN3O3/c1-29-21(27)19-17(13-26-12-4-6-14-5-2-3-7-18(14)26)24-22(28)25-20(19)15-8-10-16(23)11-9-15/h2-3,5,7-11,13,19-20H,4,6,12H2,1H3,(H2,24,25,28)/b17-13-/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2731.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.434 g/mol  logS: -4.42621  SlogP: 3.35847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135222  Sterimol/B1: 2.40094  Sterimol/B2: 3.18218  Sterimol/B3: 7.39299
  Sterimol/B4: 7.5831  Sterimol/L: 16.9996 
 
 Surface and Volume Properties
  Accessible surface: 624.374  Positive charged surface: 386.093  Negative charged surface: 238.281  Volume: 364.875
  Hydrophobic surface: 529.233  Hydrophilic surface: 95.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.