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CHEMDIV-ZINC04146225

 MMsINC code: MMs00929386
Type: Neutral
Formula: C26H21N3O2
SMILES:   O1c2c(C3N(N=C(C3)c3ccccc3)C13c1c(N(CC=C)C3=O)cccc1)cccc2
InChI:   InChI=1/C26H21N3O2/c1-2-16-28-22-14-8-7-13-20(22)26(25(28)30)29-23(19-12-6-9-15-24(19)31-26)17-21(27-29)18-10-4-3-5-11-18/h2-15,23H,1,16-17H2/t23-,26+/m0/s1

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Potential Energy
Epot(MMFF94)=138.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -6.12034  SlogP: 5.0227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282627  Sterimol/B1: 2.30197  Sterimol/B2: 4.48839  Sterimol/B3: 8.79262
  Sterimol/B4: 8.83939  Sterimol/L: 14.7016 
 
 Surface and Volume Properties
  Accessible surface: 672.448  Positive charged surface: 386.442  Negative charged surface: 286.006  Volume: 394.625
  Hydrophobic surface: 579.411  Hydrophilic surface: 93.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.