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ASINEX-ZINC04884142

 MMsINC code: MMs00393629
Type: Neutral
Formula: C24H26N2O5
SMILES:   Oc1ccc(cc1)CC1(NC(C2C1C(=O)N(C)C2=O)c1ccccc1C)C(OCC)=O
InChI:   InChI=1/C24H26N2O5/c1-4-31-23(30)24(13-15-9-11-16(27)12-10-15)19-18(21(28)26(3)22(19)29)20(25-24)17-8-6-5-7-14(17)2/h5-12,18-20,25,27H,4,13H2,1-3H3/t18-,19-,20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -4.06663  SlogP: 2.21599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300589  Sterimol/B1: 2.24255  Sterimol/B2: 4.17316  Sterimol/B3: 5.48298
  Sterimol/B4: 8.70527  Sterimol/L: 13.8243 
 
 Surface and Volume Properties
  Accessible surface: 639.318  Positive charged surface: 414.416  Negative charged surface: 224.902  Volume: 400.5
  Hydrophobic surface: 492.367  Hydrophilic surface: 146.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.