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CHEMBRIDGE-ZINC04082410

 MMsINC code: MMs00761353
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(CC)c1cc2c3N(C(=O)C24NCCc2c4[nH]c4c2cccc4)C(C=C(c3c1)C)(C)C
InChI:   InChI=1/C26H27N3O2/c1-5-31-16-12-19-15(2)14-25(3,4)29-22(19)20(13-16)26(24(29)30)23-18(10-11-27-26)17-8-6-7-9-21(17)28-23/h6-9,12-14,27-28H,5,10-11H2,1-4H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.75554  SlogP: 4.80947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218989  Sterimol/B1: 2.08765  Sterimol/B2: 4.81729  Sterimol/B3: 5.50204
  Sterimol/B4: 11.4617  Sterimol/L: 15.301 
 
 Surface and Volume Properties
  Accessible surface: 676.779  Positive charged surface: 457.887  Negative charged surface: 213.322  Volume: 403
  Hydrophobic surface: 566.596  Hydrophilic surface: 110.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00761354
CHEMBRIDGE-ZINC04082410