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IBS-ZINC05164439

 MMsINC code: MMs01926778
Type: Neutral
Formula: C25H31FN2O2
SMILES:   Fc1ccc(cc1)C1N(CCC2(O)C1CCCC2)CC(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C25H31FN2O2/c1-17-6-11-22(18(2)15-17)27-23(29)16-28-14-13-25(30)12-4-3-5-21(25)24(28)19-7-9-20(26)10-8-19/h6-11,15,21,24,30H,3-5,12-14,16H2,1-2H3,(H,27,29)/t21-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=251.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.533 g/mol  logS: -5.6759  SlogP: 4.84484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651457  Sterimol/B1: 3.09373  Sterimol/B2: 3.6629  Sterimol/B3: 4.25624
  Sterimol/B4: 8.05947  Sterimol/L: 17.978 
 
 Surface and Volume Properties
  Accessible surface: 668.267  Positive charged surface: 448.202  Negative charged surface: 220.065  Volume: 398.875
  Hydrophobic surface: 619.659  Hydrophilic surface: 48.608
 
 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


MMs01926779
IBS-ZINC05164439