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ANALYTICONDISCOVERY-ZINC03841139

 MMsINC code: MMs00027956
Type: Neutral
Formula: C23H24FN3O4
SMILES:   Fc1ccc(cc1)CC1NC(=O)C2N(CCC(NC(=O)C(O)c3ccccc3)C2)C1=O
InChI:   InChI=1/C23H24FN3O4/c24-16-8-6-14(7-9-16)12-18-23(31)27-11-10-17(13-19(27)21(29)26-18)25-22(30)20(28)15-4-2-1-3-5-15/h1-9,17-20,28H,10-13H2,(H,25,30)(H,26,29)/t17-,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.46 g/mol  logS: -4.39319  SlogP: 1.17147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570731  Sterimol/B1: 2.54437  Sterimol/B2: 3.5983  Sterimol/B3: 3.78726
  Sterimol/B4: 8.34405  Sterimol/L: 18.0321 
 
 Surface and Volume Properties
  Accessible surface: 686.957  Positive charged surface: 389.767  Negative charged surface: 297.19  Volume: 389.75
  Hydrophobic surface: 532.891  Hydrophilic surface: 154.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.