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AURORAFEINCHEMIE-ZINC00344212

 MMsINC code: MMs00446662
Type: Neutral
Formula: C18H18N2O2
SMILES:   OC=1c2cccnc2N(C)C(=O)C=1c1c(cc(cc1C)C)C
InChI:   InChI=1/C18H18N2O2/c1-10-8-11(2)14(12(3)9-10)15-16(21)13-6-5-7-19-17(13)20(4)18(15)22/h5-9,21H,1-4H3

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Potential Energy
Epot(MMFF94)=79.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -4.03565  SlogP: 3.40956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182746  Sterimol/B1: 4.30609  Sterimol/B2: 4.75374  Sterimol/B3: 4.75864
  Sterimol/B4: 5.21227  Sterimol/L: 15.1898 
 
 Surface and Volume Properties
  Accessible surface: 520.684  Positive charged surface: 352.616  Negative charged surface: 168.067  Volume: 292.25
  Hydrophobic surface: 459.995  Hydrophilic surface: 60.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.