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AURORAFEINCHEMIE-ZINC03999472

 MMsINC code: MMs00460110
Type: Neutral
Formula: C25H33FN2O2
SMILES:   Fc1ccccc1N1CCN(CC1)CC1C2C(OC1=O)CC1(C(C2)=C(CCC1)C)C
InChI:   InChI=1/C25H33FN2O2/c1-17-6-5-9-25(2)15-23-18(14-20(17)25)19(24(29)30-23)16-27-10-12-28(13-11-27)22-8-4-3-7-21(22)26/h3-4,7-8,18-19,23H,5-6,9-16H2,1-2H3/t18-,19-,23-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.549 g/mol  logS: -4.76851  SlogP: 4.406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589172  Sterimol/B1: 2.22899  Sterimol/B2: 3.69545  Sterimol/B3: 4.1487
  Sterimol/B4: 7.08267  Sterimol/L: 20.3714 
 
 Surface and Volume Properties
  Accessible surface: 676.318  Positive charged surface: 478.168  Negative charged surface: 198.15  Volume: 407
  Hydrophobic surface: 603.257  Hydrophilic surface: 73.061
 
 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


MMs00460111
AURORAFEINCHEMIE-ZINC03999472