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NCID-ZINC01706307

 MMsINC code: MMs02334691
Type: Neutral
Formula: C29H41NO
SMILES:   OC(C(N(CCCC)CCCC)C)c1cc(c2c(c1)c1c(cc(cc1)C(C)C)cc2)C
InChI:   InChI=1/C29H41NO/c1-7-9-15-30(16-10-8-2)22(6)29(31)25-17-21(5)26-13-12-24-18-23(20(3)4)11-14-27(24)28(26)19-25/h11-14,17-20,22,29,31H,7-10,15-16H2,1-6H3/t22-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.653 g/mol  logS: -9.20344  SlogP: 7.84442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572105  Sterimol/B1: 3.02637  Sterimol/B2: 4.96636  Sterimol/B3: 5.15248
  Sterimol/B4: 8.42427  Sterimol/L: 19.6633 
 
 Surface and Volume Properties
  Accessible surface: 765.227  Positive charged surface: 497.977  Negative charged surface: 245.092  Volume: 466.625
  Hydrophobic surface: 629.803  Hydrophilic surface: 135.424
 
 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: 1
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Ions/Tautomers related molecules


MMs02334692
NCID-ZINC01706307