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ASINEX-ZINC04385928

 MMsINC code: MMs00330607
Type: Neutral
Formula: C18H25N3O2
SMILES:   O(CC(N(C(=O)Cn1ccnc1)c1c(cccc1C)CC)C)C
InChI:   InChI=1/C18H25N3O2/c1-5-16-8-6-7-14(2)18(16)21(15(3)12-23-4)17(22)11-20-10-9-19-13-20/h6-10,13,15H,5,11-12H2,1-4H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -3.07956  SlogP: 3.08839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.445942  Sterimol/B1: 2.47197  Sterimol/B2: 4.02574  Sterimol/B3: 6.80792
  Sterimol/B4: 7.15518  Sterimol/L: 13.3682 
 
 Surface and Volume Properties
  Accessible surface: 538.856  Positive charged surface: 401.003  Negative charged surface: 137.853  Volume: 323.75
  Hydrophobic surface: 459.848  Hydrophilic surface: 79.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.