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ASINEX-ZINC01290157

 MMsINC code: MMs00234298
Type: Neutral
Formula: C25H24N2O4
SMILES:   O=C1N(CC(C1)C(OCC(=O)Nc1c2c(ccc1)cccc2)=O)C(C)c1ccccc1
InChI:   InChI=1/C25H24N2O4/c1-17(18-8-3-2-4-9-18)27-15-20(14-24(27)29)25(30)31-16-23(28)26-22-13-7-11-19-10-5-6-12-21(19)22/h2-13,17,20H,14-16H2,1H3,(H,26,28)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -5.82195  SlogP: 4.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282484  Sterimol/B1: 2.72029  Sterimol/B2: 3.68062  Sterimol/B3: 3.68112
  Sterimol/B4: 7.19194  Sterimol/L: 21.7962 
 
 Surface and Volume Properties
  Accessible surface: 716.168  Positive charged surface: 415.327  Negative charged surface: 289.228  Volume: 400.25
  Hydrophobic surface: 598.947  Hydrophilic surface: 117.221
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.