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ASINEX-ZINC04976145

 MMsINC code: MMs00420022
Type: Neutral
Formula: C21H21FN2O4
SMILES:   Fc1ccc(cc1)CCN1CC(CC1=O)C(=O)NCc1cc2OCOc2cc1
InChI:   InChI=1/C21H21FN2O4/c22-17-4-1-14(2-5-17)7-8-24-12-16(10-20(24)25)21(26)23-11-15-3-6-18-19(9-15)28-13-27-18/h1-6,9,16H,7-8,10-13H2,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.407 g/mol  logS: -3.46428  SlogP: 2.52817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271989  Sterimol/B1: 2.62664  Sterimol/B2: 3.19377  Sterimol/B3: 3.6404
  Sterimol/B4: 5.54978  Sterimol/L: 22.5396 
 
 Surface and Volume Properties
  Accessible surface: 665.011  Positive charged surface: 421.215  Negative charged surface: 243.796  Volume: 354
  Hydrophobic surface: 525.184  Hydrophilic surface: 139.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.