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ANALYTICONDISCOVERY-ZINC04260164

 MMsINC code: MMs00034277
Type: Neutral
Formula: C23H24FN3O4
SMILES:   Fc1cc(ccc1)C(=O)N1CC2N(CC1)C(=O)C(NC2=O)C(OCc1ccccc1)C
InChI:   InChI=1/C23H24FN3O4/c1-15(31-14-16-6-3-2-4-7-16)20-23(30)27-11-10-26(13-19(27)21(28)25-20)22(29)17-8-5-9-18(24)12-17/h2-9,12,15,19-20H,10-11,13-14H2,1H3,(H,25,28)/t15-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.46 g/mol  logS: -4.49458  SlogP: 1.8488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876314  Sterimol/B1: 2.06572  Sterimol/B2: 4.20634  Sterimol/B3: 4.62811
  Sterimol/B4: 8.17679  Sterimol/L: 18.7783 
 
 Surface and Volume Properties
  Accessible surface: 666.351  Positive charged surface: 386.338  Negative charged surface: 280.012  Volume: 388.125
  Hydrophobic surface: 518.692  Hydrophilic surface: 147.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.