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COMGENEX-ZINC04756392

 MMsINC code: MMs01158292
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(C)c1ccccc1C(CC(=O)NCCc1ccccc1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C26H27N3O2/c1-19-13-15-29-23(18-28-25(29)16-19)22(21-10-6-7-11-24(21)31-2)17-26(30)27-14-12-20-8-4-3-5-9-20/h3-11,13,15-16,18,22H,12,14,17H2,1-2H3,(H,27,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -4.71077  SlogP: 4.66017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110481  Sterimol/B1: 2.56883  Sterimol/B2: 3.65459  Sterimol/B3: 6.31103
  Sterimol/B4: 7.78254  Sterimol/L: 20.7707 
 
 Surface and Volume Properties
  Accessible surface: 729.089  Positive charged surface: 479.433  Negative charged surface: 249.657  Volume: 419.5
  Hydrophobic surface: 675.176  Hydrophilic surface: 53.913
 
 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: no related molecules available.