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ANALYTICONDISCOVERY-ZINC03841134

 MMsINC code: MMs00027952
Type: Neutral
Formula: C22H28FN3O3
SMILES:   Fc1ccc(cc1)CC1NC(=O)C2N(CCC(NC(=O)C3CCCCC3)C2)C1=O
InChI:   InChI=1/C22H28FN3O3/c23-16-8-6-14(7-9-16)12-18-22(29)26-11-10-17(13-19(26)21(28)25-18)24-20(27)15-4-2-1-3-5-15/h6-9,15,17-19H,1-5,10-13H2,(H,24,27)(H,25,28)/t17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.482 g/mol  logS: -4.68235  SlogP: 1.92267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379227  Sterimol/B1: 2.33253  Sterimol/B2: 3.28866  Sterimol/B3: 4.69983
  Sterimol/B4: 5.94447  Sterimol/L: 20.5452 
 
 Surface and Volume Properties
  Accessible surface: 664.307  Positive charged surface: 445.559  Negative charged surface: 218.748  Volume: 379.125
  Hydrophobic surface: 551.731  Hydrophilic surface: 112.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.