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AURORAFEINCHEMIE-ZINC00542680

 MMsINC code: MMs00447540
Type: Neutral
Formula: C16H21N3O2
SMILES:   OC(CN1CCC(CC1)C(=O)N)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H21N3O2/c17-16(21)11-5-7-19(8-6-11)10-15(20)13-9-18-14-4-2-1-3-12(13)14/h1-4,9,11,15,18,20H,5-8,10H2,(H2,17,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -1.93111  SlogP: 1.4941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055797  Sterimol/B1: 2.56065  Sterimol/B2: 3.198  Sterimol/B3: 3.66293
  Sterimol/B4: 6.83485  Sterimol/L: 16.7384 
 
 Surface and Volume Properties
  Accessible surface: 531.869  Positive charged surface: 353.215  Negative charged surface: 173.935  Volume: 283.125
  Hydrophobic surface: 347.367  Hydrophilic surface: 184.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00447541
AURORAFEINCHEMIE-ZINC00542680