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AURORAFEINCHEMIE-ZINC04027822

 MMsINC code: MMs00462430
Type: Neutral
Formula: C18H20N2O3
SMILES:   OC(=O)C1CC=CCC1C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H20N2O3/c21-17(14-6-1-2-7-15(14)18(22)23)19-10-9-12-11-20-16-8-4-3-5-13(12)16/h1-5,8,11,14-15,20H,6-7,9-10H2,(H,19,21)(H,22,23)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -1.80968  SlogP: 2.49357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075585  Sterimol/B1: 2.54545  Sterimol/B2: 2.85377  Sterimol/B3: 4.70184
  Sterimol/B4: 7.02223  Sterimol/L: 15.1765 
 
 Surface and Volume Properties
  Accessible surface: 556.8  Positive charged surface: 365.572  Negative charged surface: 187.322  Volume: 301.625
  Hydrophobic surface: 384.024  Hydrophilic surface: 172.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00462431
AURORAFEINCHEMIE-ZINC04027822