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CHEMDIV-ZINC06803810

 MMsINC code: MMs01030965
Type: Neutral
Formula: C26H25FN2O2
SMILES:   Fc1ccc(cc1)CNCc1c2c(n(Cc3cc(ccc3C)C)c1C(O)=O)cccc2
InChI:   InChI=1/C26H25FN2O2/c1-17-7-8-18(2)20(13-17)16-29-24-6-4-3-5-22(24)23(25(29)26(30)31)15-28-14-19-9-11-21(27)12-10-19/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)=98.622 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: 0.19269  Sterimol/B1: 2.18139  Sterimol/B2: 4.10562  Sterimol/B3: 5.2251
  Sterimol/B4: 10.9568  Sterimol/L: 15.4815 
 
 Surface and Volume Properties
  Accessible surface: 690.144  Positive charged surface: 391.494  Negative charged surface: 293.994  Volume: 408.375
  Hydrophobic surface: 592.678  Hydrophilic surface: 97.466
 
 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.