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PUBCHEM-ZINC05837287

 MMsINC code: MMs03408689
Type: Neutral
Formula: C29H40N2O
SMILES:   OC(CN(CCCCCC)CCCCCC)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C29H40N2O/c1-3-5-7-14-20-31(21-15-8-6-4-2)23-29(32)26-22-28(24-16-10-9-11-17-24)30-27-19-13-12-18-25(26)27/h9-13,16-19,22,29,32H,3-8,14-15,20-21,23H2,1-2H3/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.652 g/mol  logS: -8.18679  SlogP: 7.4933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814321  Sterimol/B1: 2.7658  Sterimol/B2: 5.15322  Sterimol/B3: 5.62208
  Sterimol/B4: 12.0189  Sterimol/L: 20.9134 
 
 Surface and Volume Properties
  Accessible surface: 844.015  Positive charged surface: 573.182  Negative charged surface: 261.109  Volume: 474.5
  Hydrophobic surface: 748.405  Hydrophilic surface: 95.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03408690
PUBCHEM-ZINC05837287