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PUBCHEM-ZINC04672414

 MMsINC code: MMs03151554
Type: Neutral
Formula: C24H33FN2O2
SMILES:   Fc1ccc(cc1)C1N(C2CCCCC2)C(=O)CN(C2CCCC(C)C2C)C1=O
InChI:   InChI=1/C24H33FN2O2/c1-16-7-6-10-21(17(16)2)26-15-22(28)27(20-8-4-3-5-9-20)23(24(26)29)18-11-13-19(25)14-12-18/h11-14,16-17,20-21,23H,3-10,15H2,1-2H3/t16-,17-,21+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.538 g/mol  logS: -5.59469  SlogP: 4.7905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101038  Sterimol/B1: 3.52286  Sterimol/B2: 4.38546  Sterimol/B3: 5.83521
  Sterimol/B4: 6.0202  Sterimol/L: 16.5318 
 
 Surface and Volume Properties
  Accessible surface: 634.649  Positive charged surface: 437.612  Negative charged surface: 197.037  Volume: 397
  Hydrophobic surface: 554.563  Hydrophilic surface: 80.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.