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AURORAFEINCHEMIE-ZINC06732262

 MMsINC code: MMs00480336
Type: Neutral
Formula: C16H16N2O2
SMILES:   OC(=O)c1ccc(nc1)N1CCCC1c1ccccc1
InChI:   InChI=1/C16H16N2O2/c19-16(20)13-8-9-15(17-11-13)18-10-4-7-14(18)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,14H,4,7,10H2,(H,19,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -2.65509  SlogP: 3.2168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220158  Sterimol/B1: 2.77779  Sterimol/B2: 3.03331  Sterimol/B3: 5.03023
  Sterimol/B4: 7.18061  Sterimol/L: 12.5126 
 
 Surface and Volume Properties
  Accessible surface: 462.755  Positive charged surface: 322.837  Negative charged surface: 139.919  Volume: 259.25
  Hydrophobic surface: 352.567  Hydrophilic surface: 110.188
 
 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


MMs00480337
AURORAFEINCHEMIE-ZINC06732262