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NCID-ZINC01621265

 MMsINC code: MMs02269214
Type: Neutral
Formula: C31H45NO
SMILES:   OC(C(N(CCC(C)C)CCC(C)C)C)c1cc(c2c(c1)c1c(cc(cc1)C(C)C)cc2)C
InChI:   InChI=1/C31H45NO/c1-20(2)13-15-32(16-14-21(3)4)24(8)31(33)27-17-23(7)28-11-10-26-18-25(22(5)6)9-12-29(26)30(28)19-27/h9-12,17-22,24,31,33H,13-16H2,1-8H3/t24-,31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.707 g/mol  logS: -10.2339  SlogP: 8.33642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744295  Sterimol/B1: 2.11087  Sterimol/B2: 3.25559  Sterimol/B3: 6.00107
  Sterimol/B4: 11.1476  Sterimol/L: 19.5841 
 
 Surface and Volume Properties
  Accessible surface: 816.781  Positive charged surface: 533.486  Negative charged surface: 260.662  Volume: 499.375
  Hydrophobic surface: 656.565  Hydrophilic surface: 160.216
 
 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


MMs02269215
NCID-ZINC01621265