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CHEMDIV-ZINC02690319

 MMsINC code: MMs00884385
Type: Neutral
Formula: C26H23N3O
SMILES:   O(CC)c1cc2C3=NN=C(C3=CN(c2cc1)Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C26H23N3O/c1-3-30-21-13-14-24-22(15-21)26-23(17-29(24)16-19-7-5-4-6-8-19)25(27-28-26)20-11-9-18(2)10-12-20/h4-15,17H,3,16H2,1-2H3

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Potential Energy
Epot(MMFF94)=169.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.49 g/mol  logS: -7.21716  SlogP: 5.77122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453942  Sterimol/B1: 2.4811  Sterimol/B2: 3.40087  Sterimol/B3: 4.01664
  Sterimol/B4: 9.60727  Sterimol/L: 19.6045 
 
 Surface and Volume Properties
  Accessible surface: 681.416  Positive charged surface: 400.206  Negative charged surface: 281.21  Volume: 395.25
  Hydrophobic surface: 584.394  Hydrophilic surface: 97.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.