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IBS-ZINC04870836

 MMsINC code: MMs01903733
Type: Tautomer
Formula: C23H25FN2O3
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(CCN(CC)CC)C(=O)C/1=O)c1ccccc1
InChI:   InChI=1/C23H25FN2O3/c1-3-25(4-2)14-15-26-20(16-8-6-5-7-9-16)19(22(28)23(26)29)21(27)17-10-12-18(24)13-11-17/h5-13,20,27H,3-4,14-15H2,1-2H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.462 g/mol  logS: -4.70989  SlogP: 3.6847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.205933  Sterimol/B1: 2.53184  Sterimol/B2: 5.12487  Sterimol/B3: 5.6296
  Sterimol/B4: 8.40755  Sterimol/L: 15.4226 
 
 Surface and Volume Properties
  Accessible surface: 642.358  Positive charged surface: 392.944  Negative charged surface: 249.414  Volume: 385.375
  Hydrophobic surface: 478.621  Hydrophilic surface: 163.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01903730
IBS-ZINC04870836