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MAYBRIDGE-ZINC04364182

 MMsINC code: MMs02171244
Type: Neutral
Formula: C18H18N2O3
SMILES:   o1c(ccc1C(=O)NNC(=O)c1ccccc1)C#CCCCC
InChI:   InChI=1/C18H18N2O3/c1-2-3-4-8-11-15-12-13-16(23-15)18(22)20-19-17(21)14-9-6-5-7-10-14/h5-7,9-10,12-13H,2-4H2,1H3,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=58.4792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -6.25616  SlogP: 2.89611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00541675  Sterimol/B1: 2.10151  Sterimol/B2: 2.37538  Sterimol/B3: 2.37567
  Sterimol/B4: 9.3026  Sterimol/L: 19.7264 
 
 Surface and Volume Properties
  Accessible surface: 630.449  Positive charged surface: 368.2  Negative charged surface: 262.249  Volume: 307.625
  Hydrophobic surface: 476.754  Hydrophilic surface: 153.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.