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MAYBRIDGE-ZINC04369907

 MMsINC code: MMs02172113
Type: Neutral
Formula: C26H39NO2
SMILES:   O(CCCCCCN(C)C)c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C26H39NO2/c1-26-15-14-22-21-11-9-20(29-17-7-5-4-6-16-27(2)3)18-19(21)8-10-23(22)24(26)12-13-25(26)28/h9,11,18,22-24H,4-8,10,12-17H2,1-3H3/t22-,23+,24+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.603 g/mol  logS: -5.22988  SlogP: 5.61257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227321  Sterimol/B1: 2.28999  Sterimol/B2: 4.14693  Sterimol/B3: 4.58813
  Sterimol/B4: 5.16908  Sterimol/L: 24.1588 
 
 Surface and Volume Properties
  Accessible surface: 735.31  Positive charged surface: 579.863  Negative charged surface: 155.447  Volume: 426.875
  Hydrophobic surface: 674.184  Hydrophilic surface: 61.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02172114
MAYBRIDGE-ZINC04369907