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CHEMDIV-ZINC03030822

 MMsINC code: MMs00905302
Type: Neutral
Formula: C23H28FN3O2
SMILES:   Fc1cc(N2C(c3c(c(n(C)c3C)C)C2=O)C(=O)NC2CCC(CC2)C)ccc1
InChI:   InChI=1/C23H28FN3O2/c1-13-8-10-17(11-9-13)25-22(28)21-19-14(2)26(4)15(3)20(19)23(29)27(21)18-7-5-6-16(24)12-18/h5-7,12-13,17,21H,8-11H2,1-4H3,(H,25,28)/t13-,17+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.494 g/mol  logS: -4.7892  SlogP: 4.63214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867977  Sterimol/B1: 2.35513  Sterimol/B2: 4.60419  Sterimol/B3: 4.84355
  Sterimol/B4: 9.32876  Sterimol/L: 14.937 
 
 Surface and Volume Properties
  Accessible surface: 629.165  Positive charged surface: 404.751  Negative charged surface: 224.414  Volume: 386.875
  Hydrophobic surface: 550.535  Hydrophilic surface: 78.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.