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CHEMDIV-ZINC02960735

 MMsINC code: MMs00898713
Type: Neutral
Formula: C18H19N3O5
SMILES:   O1Cc2c(onc2C(=O)N2CCN(CC2)C(OCC)=O)-c2c1cccc2
InChI:   InChI=1/C18H19N3O5/c1-2-24-18(23)21-9-7-20(8-10-21)17(22)15-13-11-25-14-6-4-3-5-12(14)16(13)26-19-15/h3-6H,2,7-11H2,1H3

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Potential Energy
Epot(MMFF94)=105.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.366 g/mol  logS: -3.4117  SlogP: 2.4147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183018  Sterimol/B1: 2.23981  Sterimol/B2: 2.98042  Sterimol/B3: 3.06494
  Sterimol/B4: 7.38531  Sterimol/L: 19.3444 
 
 Surface and Volume Properties
  Accessible surface: 607.188  Positive charged surface: 430.845  Negative charged surface: 176.343  Volume: 320.375
  Hydrophobic surface: 479.36  Hydrophilic surface: 127.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.