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ASINEX-ZINC04731788

 MMsINC code: MMs00367109
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(CC(C1)C(=O)Nc1cc(NC(=O)C)ccc1)c1ccc(cc1)CC
InChI:   InChI=1/C21H23N3O3/c1-3-15-7-9-19(10-8-15)24-13-16(11-20(24)26)21(27)23-18-6-4-5-17(12-18)22-14(2)25/h4-10,12,16H,3,11,13H2,1-2H3,(H,22,25)(H,23,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.46324  SlogP: 3.19897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171506  Sterimol/B1: 2.68325  Sterimol/B2: 3.54091  Sterimol/B3: 4.00371
  Sterimol/B4: 6.38477  Sterimol/L: 20.4362 
 
 Surface and Volume Properties
  Accessible surface: 661.007  Positive charged surface: 416.908  Negative charged surface: 244.098  Volume: 357
  Hydrophobic surface: 513.208  Hydrophilic surface: 147.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.