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CHEMDIV-ZINC02255810

 MMsINC code: MMs00872535
Type: Neutral
Formula: C28H23N3O
SMILES:   O(C)c1ccc(cc1)C1n2c(nc3c2cccc3)-c2c(N1Cc1ccccc1)cccc2
InChI:   InChI=1/C28H23N3O/c1-32-22-17-15-21(16-18-22)28-30(19-20-9-3-2-4-10-20)25-13-7-5-11-23(25)27-29-24-12-6-8-14-26(24)31(27)28/h2-18,28H,19H2,1H3/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.512 g/mol  logS: -7.92741  SlogP: 6.6409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305755  Sterimol/B1: 2.36969  Sterimol/B2: 4.98018  Sterimol/B3: 5.3669
  Sterimol/B4: 11.8968  Sterimol/L: 14.4086 
 
 Surface and Volume Properties
  Accessible surface: 675.156  Positive charged surface: 416.159  Negative charged surface: 258.997  Volume: 413.75
  Hydrophobic surface: 637.216  Hydrophilic surface: 37.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.