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IBS-ZINC02357308

 MMsINC code: MMs01842164
Type: Neutral
Formula: C19H18N2O3
SMILES:   o1c2c(cc1C(=O)NNC(=C)c1ccc(OCC)cc1)cccc2
InChI:   InChI=1/C19H18N2O3/c1-3-23-16-10-8-14(9-11-16)13(2)20-21-19(22)18-12-15-6-4-5-7-17(15)24-18/h4-12,20H,2-3H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -5.53382  SlogP: 3.7368  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00249821  Sterimol/B1: 2.37489  Sterimol/B2: 2.37514  Sterimol/B3: 3.23443
  Sterimol/B4: 5.67378  Sterimol/L: 21.1359 
 
 Surface and Volume Properties
  Accessible surface: 613.009  Positive charged surface: 348.039  Negative charged surface: 259.312  Volume: 318
  Hydrophobic surface: 481.135  Hydrophilic surface: 131.874
 
 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.