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COMGENEX-ZINC04795457

 MMsINC code: MMs01161470
Type: Neutral
Formula: C25H34N2O2
SMILES:   O(CC(O)CN(Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)CC=C)CC#C
InChI:   InChI=1/C25H34N2O2/c1-6-14-26(19-24(28)20-29-16-7-2)18-23-9-8-15-27(23)17-21-10-12-22(13-11-21)25(3,4)5/h2,6,8-13,15,24,28H,1,14,16-20H2,3-5H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -4.88894  SlogP: 4.36541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117345  Sterimol/B1: 3.94938  Sterimol/B2: 4.20936  Sterimol/B3: 5.16721
  Sterimol/B4: 9.42079  Sterimol/L: 18.7083 
 
 Surface and Volume Properties
  Accessible surface: 733.852  Positive charged surface: 452.701  Negative charged surface: 281.151  Volume: 430.25
  Hydrophobic surface: 539.281  Hydrophilic surface: 194.571
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01161471
COMGENEX-ZINC04795457