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AURORAFEINCHEMIE-ZINC04935020

 MMsINC code: MMs00471768
Type: Neutral
Formula: C21H23FN2O2
SMILES:   Fc1ccc(cc1)CNC(=O)C(N1Cc2c(cccc2)C1=O)C(CC)C
InChI:   InChI=1/C21H23FN2O2/c1-3-14(2)19(20(25)23-12-15-8-10-17(22)11-9-15)24-13-16-6-4-5-7-18(16)21(24)26/h4-11,14,19H,3,12-13H2,1-2H3,(H,23,25)/t14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.425 g/mol  logS: -5.02884  SlogP: 4.0454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113035  Sterimol/B1: 2.29164  Sterimol/B2: 3.47078  Sterimol/B3: 4.94936
  Sterimol/B4: 7.46218  Sterimol/L: 18.3746 
 
 Surface and Volume Properties
  Accessible surface: 615.622  Positive charged surface: 366.296  Negative charged surface: 249.326  Volume: 345.625
  Hydrophobic surface: 531.354  Hydrophilic surface: 84.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.