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CHEMDIV-ZINC06795575

 MMsINC code: MMs01025147
Type: Neutral
Formula: C26H25FN2O2
SMILES:   Fc1ccc(cc1)CNCc1c2c(n(Cc3ccc(cc3)C)c1C(O)=O)cc(cc2)C
InChI:   InChI=1/C26H25FN2O2/c1-17-3-6-20(7-4-17)16-29-24-13-18(2)5-12-22(24)23(25(29)26(30)31)15-28-14-19-8-10-21(27)11-9-19/h3-13,28H,14-16H2,1-2H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.496 g/mol  logS: -6.21023  SlogP: 6.23274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688554  Sterimol/B1: 2.537  Sterimol/B2: 3.22077  Sterimol/B3: 5.17647
  Sterimol/B4: 9.06337  Sterimol/L: 19.4471 
 
 Surface and Volume Properties
  Accessible surface: 711.733  Positive charged surface: 411.2  Negative charged surface: 295.4  Volume: 407.875
  Hydrophobic surface: 611.213  Hydrophilic surface: 100.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.