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ASINEX-ZINC00314966

 MMsINC code: MMs00116898
Type: Neutral
Formula: C18H18N2O3
SMILES:   OC1(c2c(N(CC)C1=O)cccc2)CC(=O)c1cc(N)ccc1
InChI:   InChI=1/C18H18N2O3/c1-2-20-15-9-4-3-8-14(15)18(23,17(20)22)11-16(21)12-6-5-7-13(19)10-12/h3-10,23H,2,11,19H2,1H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=81.6539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -3.4301  SlogP: 2.4074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677546  Sterimol/B1: 2.26752  Sterimol/B2: 3.23442  Sterimol/B3: 4.17073
  Sterimol/B4: 8.29668  Sterimol/L: 15.3135 
 
 Surface and Volume Properties
  Accessible surface: 548.022  Positive charged surface: 333.856  Negative charged surface: 214.167  Volume: 298.125
  Hydrophobic surface: 394.357  Hydrophilic surface: 153.665
 
 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: no related molecules available.