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CHEMDIV-ZINC01802402

 MMsINC code: MMs00868618
Type: Neutral
Formula: C28H43N3O
SMILES:   Oc1c(cc(cc1C(C)(C)C)C(N1CCN(CC1)C)c1ccc(N(C)C)cc1)C(C)(C)C
InChI:   InChI=1/C28H43N3O/c1-27(2,3)23-18-21(19-24(26(23)32)28(4,5)6)25(31-16-14-30(9)15-17-31)20-10-12-22(13-11-20)29(7)8/h10-13,18-19,25,32H,14-17H2,1-9H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.672 g/mol  logS: -6.04868  SlogP: 5.4855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372427  Sterimol/B1: 2.12826  Sterimol/B2: 4.62366  Sterimol/B3: 9.17246
  Sterimol/B4: 9.76802  Sterimol/L: 15.1355 
 
 Surface and Volume Properties
  Accessible surface: 754.623  Positive charged surface: 610.037  Negative charged surface: 144.586  Volume: 478.5
  Hydrophobic surface: 641.129  Hydrophilic surface: 113.494
 
 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: 1
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Ions/Tautomers related molecules


MMs00868619
CHEMDIV-ZINC01802402