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CHEMDIV-ZINC06901208

 MMsINC code: MMs01059145
Type: Neutral
Formula: C24H27FN2O3
SMILES:   Fc1cc(ccc1)Cn1c2c(ccc(OC)c2)c(CNC2CCCCC2)c1C(O)=O
InChI:   InChI=1/C24H27FN2O3/c1-30-19-10-11-20-21(14-26-18-8-3-2-4-9-18)23(24(28)29)27(22(20)13-19)15-16-6-5-7-17(25)12-16/h5-7,10-13,18,26H,2-4,8-9,14-15H2,1H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.489 g/mol  logS: -5.01601  SlogP: 5.4906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648813  Sterimol/B1: 2.2328  Sterimol/B2: 3.47481  Sterimol/B3: 3.95932
  Sterimol/B4: 11.2606  Sterimol/L: 17.587 
 
 Surface and Volume Properties
  Accessible surface: 676.974  Positive charged surface: 453.536  Negative charged surface: 218.716  Volume: 395.625
  Hydrophobic surface: 574.489  Hydrophilic surface: 102.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.