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AURORAFEINCHEMIE-ZINC00346029

 MMsINC code: MMs00446693
Type: Neutral
Formula: C20H25N3O2
SMILES:   O=C1N(CCN(CC)CC)C(=O)C2C1CCc1[nH]c3c(c12)cccc3
InChI:   InChI=1/C20H25N3O2/c1-3-22(4-2)11-12-23-19(24)14-9-10-16-17(18(14)20(23)25)13-7-5-6-8-15(13)21-16/h5-8,14,18,21H,3-4,9-12H2,1-2H3/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -3.03445  SlogP: 2.52447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857973  Sterimol/B1: 3.6732  Sterimol/B2: 3.79314  Sterimol/B3: 4.10034
  Sterimol/B4: 6.655  Sterimol/L: 15.3454 
 
 Surface and Volume Properties
  Accessible surface: 594.038  Positive charged surface: 412.821  Negative charged surface: 176.939  Volume: 338
  Hydrophobic surface: 474.086  Hydrophilic surface: 119.952
 
 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


MMs00446694
AURORAFEINCHEMIE-ZINC00346029