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AURORAFEINCHEMIE-ZINC03999802

 MMsINC code: MMs00460246
Type: Neutral
Formula: C25H33FN2O3
SMILES:   Fc1ccccc1N1CCN(CC1)CC1C2C(OC1=O)CC1=CCCC(C)C1(C)C2O
InChI:   InChI=1/C25H33FN2O3/c1-16-6-5-7-17-14-21-22(23(29)25(16,17)2)18(24(30)31-21)15-27-10-12-28(13-11-27)20-9-4-3-8-19(20)26/h3-4,7-9,16,18,21-23,29H,5-6,10-15H2,1-2H3/t16-,18-,21-,22-,23+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.548 g/mol  logS: -3.92212  SlogP: 3.2327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877096  Sterimol/B1: 2.34372  Sterimol/B2: 3.27929  Sterimol/B3: 4.63173
  Sterimol/B4: 7.75097  Sterimol/L: 19.3519 
 
 Surface and Volume Properties
  Accessible surface: 669.119  Positive charged surface: 466.013  Negative charged surface: 203.106  Volume: 413.625
  Hydrophobic surface: 533.165  Hydrophilic surface: 135.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs00460247
AURORAFEINCHEMIE-ZINC03999802