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ANALYTICONDISCOVERY-ZINC04260136

 MMsINC code: MMs00034266
Type: Neutral
Formula: C23H22FN3O5
SMILES:   Fc1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)c2cc(ccc2)C(OC)=O)C1=O
InChI:   InChI=1/C23H22FN3O5/c1-32-23(31)16-4-2-3-15(12-16)21(29)26-9-10-27-19(13-26)20(28)25-18(22(27)30)11-14-5-7-17(24)8-6-14/h2-8,12,18-19H,9-11,13H2,1H3,(H,25,28)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.443 g/mol  logS: -4.46793  SlogP: 1.00637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797951  Sterimol/B1: 2.5029  Sterimol/B2: 3.32327  Sterimol/B3: 5.78771
  Sterimol/B4: 8.40466  Sterimol/L: 18.9733 
 
 Surface and Volume Properties
  Accessible surface: 680.891  Positive charged surface: 421.055  Negative charged surface: 259.836  Volume: 389
  Hydrophobic surface: 519.678  Hydrophilic surface: 161.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.