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PUBCHEM-ZINC02380169

 MMsINC code: MMs02885954
Type: Neutral
Formula: C23H26FN3O3
SMILES:   Fc1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCCN1CCOCC1
InChI:   InChI=1/C23H26FN3O3/c1-17-2-6-19(7-3-17)22(28)26-21(16-18-4-8-20(24)9-5-18)23(29)25-10-11-27-12-14-30-15-13-27/h2-9,16H,10-15H2,1H3,(H,25,29)(H,26,28)/b21-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.477 g/mol  logS: -5.00112  SlogP: 2.35342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477897  Sterimol/B1: 3.32681  Sterimol/B2: 4.02548  Sterimol/B3: 4.57991
  Sterimol/B4: 9.32231  Sterimol/L: 18.4062 
 
 Surface and Volume Properties
  Accessible surface: 708.724  Positive charged surface: 467.086  Negative charged surface: 241.639  Volume: 393.375
  Hydrophobic surface: 638.195  Hydrophilic surface: 70.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02885955
PUBCHEM-ZINC02380169