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AURORAFEINCHEMIE-ZINC03999830

 MMsINC code: MMs00460263
Type: Neutral
Formula: C26H36N2O3
SMILES:   O1C2C(C(CN3CCN(CC3)c3cc(ccc3)C)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C26H36N2O3/c1-17-6-4-9-20(14-17)28-12-10-27(11-13-28)16-21-23-22(31-25(21)30)15-19-8-5-7-18(2)26(19,3)24(23)29/h4,6,8-9,14,18,21-24,29H,5,7,10-13,15-16H2,1-3H3/t18-,21-,22-,23-,24-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.585 g/mol  logS: -4.10106  SlogP: 3.40202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772182  Sterimol/B1: 3.17313  Sterimol/B2: 4.32408  Sterimol/B3: 4.96701
  Sterimol/B4: 5.18781  Sterimol/L: 20.4295 
 
 Surface and Volume Properties
  Accessible surface: 672.494  Positive charged surface: 483.087  Negative charged surface: 189.407  Volume: 428.5
  Hydrophobic surface: 547.358  Hydrophilic surface: 125.136
 
 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


MMs00460264
AURORAFEINCHEMIE-ZINC03999830