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PUBCHEM-ZINC05335075

 MMsINC code: MMs03243115
Type: Neutral
Formula: C25H23N3O2
SMILES:   O(C(n1nnc2c1cccc2)(C(O)c1ccc(cc1)C)C#Cc1ccccc1)CC
InChI:   InChI=1/C25H23N3O2/c1-3-30-25(18-17-20-9-5-4-6-10-20,24(29)21-15-13-19(2)14-16-21)28-23-12-8-7-11-22(23)26-27-28/h4-16,24,29H,3H2,1-2H3/t24-,25+/m1/s1

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Potential Energy
Epot(MMFF94)=139.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -6.3119  SlogP: 4.62133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.519599  Sterimol/B1: 2.26887  Sterimol/B2: 3.39975  Sterimol/B3: 9.14132
  Sterimol/B4: 9.2627  Sterimol/L: 13.9997 
 
 Surface and Volume Properties
  Accessible surface: 663.543  Positive charged surface: 375.766  Negative charged surface: 287.777  Volume: 397.125
  Hydrophobic surface: 575.5  Hydrophilic surface: 88.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.