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PUBCHEM-ZINC06762887

 MMsINC code: MMs03856309
Type: Neutral
Formula: C23H22FN3O3
SMILES:   Fc1ccccc1C(=O)NC(C(C)C)C(=O)N\N=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C23H22FN3O3/c1-14(2)21(26-22(29)17-9-5-6-10-19(17)24)23(30)27-25-13-18-16-8-4-3-7-15(16)11-12-20(18)28/h3-14,21,28H,1-2H3,(H,26,29)(H,27,30)/b25-13+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.445 g/mol  logS: -6.25238  SlogP: 3.5892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524805  Sterimol/B1: 2.27651  Sterimol/B2: 3.92358  Sterimol/B3: 6.12029
  Sterimol/B4: 6.39129  Sterimol/L: 20.3207 
 
 Surface and Volume Properties
  Accessible surface: 690.74  Positive charged surface: 390.064  Negative charged surface: 287.932  Volume: 383.875
  Hydrophobic surface: 536.277  Hydrophilic surface: 154.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.