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AURORAFEINCHEMIE-ZINC03999458

 MMsINC code: MMs00460084
Type: Neutral
Formula: C25H33FN2O3
SMILES:   Fc1ccc(N2CCN(CC2)CC2C3C(OC2=O)CC2=CCCC(C)C2(C)C3O)cc1
InChI:   InChI=1/C25H33FN2O3/c1-16-4-3-5-17-14-21-22(23(29)25(16,17)2)20(24(30)31-21)15-27-10-12-28(13-11-27)19-8-6-18(26)7-9-19/h5-9,16,20-23,29H,3-4,10-15H2,1-2H3/t16-,20+,21+,22+,23-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.854 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: 0.0855367  Sterimol/B1: 2.19605  Sterimol/B2: 2.55307  Sterimol/B3: 5.90691
  Sterimol/B4: 7.20269  Sterimol/L: 18.7979 
 
 Surface and Volume Properties
  Accessible surface: 657.467  Positive charged surface: 441.787  Negative charged surface: 215.68  Volume: 410.375
  Hydrophobic surface: 513.912  Hydrophilic surface: 143.555
 
 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


MMs00460085
AURORAFEINCHEMIE-ZINC03999458