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IFLAB-ZINC04373844

 MMsINC code: MMs02049181
Type: Neutral
Formula: C20H22FN3O3
SMILES:   Fc1cc(N2CC(NC(=O)NCCc3ccc(OC)cc3)CC2=O)ccc1
InChI:   InChI=1/C20H22FN3O3/c1-27-18-7-5-14(6-8-18)9-10-22-20(26)23-16-12-19(25)24(13-16)17-4-2-3-15(21)11-17/h2-8,11,16H,9-10,12-13H2,1H3,(H2,22,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.412 g/mol  logS: -3.70026  SlogP: 2.48147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0460532  Sterimol/B1: 3.65617  Sterimol/B2: 3.88834  Sterimol/B3: 4.45998
  Sterimol/B4: 4.7648  Sterimol/L: 22.0702 
 
 Surface and Volume Properties
  Accessible surface: 662.563  Positive charged surface: 425.976  Negative charged surface: 236.587  Volume: 348.5
  Hydrophobic surface: 550.931  Hydrophilic surface: 111.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.