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COMGENEX-ZINC04357866

 MMsINC code: MMs01132424
Type: Neutral
Formula: C28H38N2O2
SMILES:   O(CC(O)CN(Cc1n(ccc1)Cc1ccccc1C)CCC(C)C)c1ccccc1C
InChI:   InChI=1/C28H38N2O2/c1-22(2)15-17-29(20-27(31)21-32-28-14-8-6-11-24(28)4)19-26-13-9-16-30(26)18-25-12-7-5-10-23(25)3/h5-14,16,22,27,31H,15,17-21H2,1-4H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.624 g/mol  logS: -5.35037  SlogP: 5.97404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107855  Sterimol/B1: 3.06732  Sterimol/B2: 3.91765  Sterimol/B3: 5.61782
  Sterimol/B4: 9.17026  Sterimol/L: 18.6056 
 
 Surface and Volume Properties
  Accessible surface: 786.196  Positive charged surface: 494.048  Negative charged surface: 292.148  Volume: 468.875
  Hydrophobic surface: 680.583  Hydrophilic surface: 105.613
 
 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


MMs01132425
COMGENEX-ZINC04357866