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ASINEX-ZINC02352315

 MMsINC code: MMs00269927
Type: Neutral
Formula: C20H21N3O4
SMILES:   O(C)c1cc(NC(=O)CC2N(CCNC2=O)C(=O)c2ccccc2)ccc1
InChI:   InChI=1/C20H21N3O4/c1-27-16-9-5-8-15(12-16)22-18(24)13-17-19(25)21-10-11-23(17)20(26)14-6-3-2-4-7-14/h2-9,12,17H,10-11,13H2,1H3,(H,21,25)(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -3.67516  SlogP: 1.6646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911806  Sterimol/B1: 2.33787  Sterimol/B2: 5.29944  Sterimol/B3: 6.15431
  Sterimol/B4: 6.45565  Sterimol/L: 15.5046 
 
 Surface and Volume Properties
  Accessible surface: 610.461  Positive charged surface: 403.782  Negative charged surface: 206.679  Volume: 343.625
  Hydrophobic surface: 481.091  Hydrophilic surface: 129.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.