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NANOSIN-ZINC03898837

 MMsINC code: MMs02203556
Type: Neutral
Formula: C24H27NO2
SMILES:   Oc1ccccc1\C=N/c1ccc(cc1)\C=C\1/C(=O)C(CCC/1C)C(C)C
InChI:   InChI=1/C24H27NO2/c1-16(2)21-13-8-17(3)22(24(21)27)14-18-9-11-20(12-10-18)25-15-19-6-4-5-7-23(19)26/h4-7,9-12,14-17,21,26H,8,13H2,1-3H3/b22-14-,25-15-/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.485 g/mol  logS: -6.14509  SlogP: 5.7974  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0638236  Sterimol/B1: 2.33041  Sterimol/B2: 3.62286  Sterimol/B3: 3.93977
  Sterimol/B4: 8.17051  Sterimol/L: 16.6744 
 
 Surface and Volume Properties
  Accessible surface: 629.326  Positive charged surface: 427.558  Negative charged surface: 201.768  Volume: 371.875
  Hydrophobic surface: 485.408  Hydrophilic surface: 143.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.