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ASINEX-ZINC05043893

 MMsINC code: MMs00439915
Type: Neutral
Formula: C19H25N3O3
SMILES:   O=C1N(C(=O)CC1N1CC(CC(C1)C)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H25N3O3/c1-12-8-13(2)11-21(10-12)17-9-18(24)22(19(17)25)16-6-4-15(5-7-16)20-14(3)23/h4-7,12-13,17H,8-11H2,1-3H3,(H,20,23)/t12-,13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -3.16408  SlogP: 2.2548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709777  Sterimol/B1: 2.25258  Sterimol/B2: 4.26849  Sterimol/B3: 5.05148
  Sterimol/B4: 5.3074  Sterimol/L: 18.521 
 
 Surface and Volume Properties
  Accessible surface: 610.647  Positive charged surface: 404.988  Negative charged surface: 205.659  Volume: 333.25
  Hydrophobic surface: 457.667  Hydrophilic surface: 152.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00439916
ASINEX-ZINC05043893