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CHEMDIV-ZINC06793811

 MMsINC code: MMs01024567
Type: Neutral
Formula: C25H29FN2O2
SMILES:   Fc1ccccc1Cn1c2c(cccc2)c(CNC2CCCCCCC2)c1C(O)=O
InChI:   InChI=1/C25H29FN2O2/c26-22-14-8-6-10-18(22)17-28-23-15-9-7-13-20(23)21(24(28)25(29)30)16-27-19-11-4-2-1-3-5-12-19/h6-10,13-15,19,27H,1-5,11-12,16-17H2,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.517 g/mol  logS: -5.99607  SlogP: 6.2622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118191  Sterimol/B1: 2.53896  Sterimol/B2: 3.34343  Sterimol/B3: 5.05262
  Sterimol/B4: 9.52552  Sterimol/L: 15.9651 
 
 Surface and Volume Properties
  Accessible surface: 655.209  Positive charged surface: 422.354  Negative charged surface: 228.93  Volume: 402.5
  Hydrophobic surface: 566.541  Hydrophilic surface: 88.668
 
 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.