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NCID-ZINC04416730

 MMsINC code: MMs02386475
Type: Neutral
Formula: C33H49NO
SMILES:   OC(C(N(CCCCCC)CCCCCC)C)c1cc(c2c(c1)c1c(cc(cc1)C(C)C)cc2)C
InChI:   InChI=1/C33H49NO/c1-7-9-11-13-19-34(20-14-12-10-8-2)26(6)33(35)29-21-25(5)30-17-16-28-22-27(24(3)4)15-18-31(28)32(30)23-29/h15-18,21-24,26,33,35H,7-14,19-20H2,1-6H3/t26-,33+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.761 g/mol  logS: -11.2643  SlogP: 9.40482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144618  Sterimol/B1: 2.5036  Sterimol/B2: 2.99316  Sterimol/B3: 7.88574
  Sterimol/B4: 10.816  Sterimol/L: 21.9036 
 
 Surface and Volume Properties
  Accessible surface: 877.49  Positive charged surface: 611.356  Negative charged surface: 251.586  Volume: 538
  Hydrophobic surface: 745.229  Hydrophilic surface: 132.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02386476
NCID-ZINC04416730