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PUBCHEM-ZINC06605464

 MMsINC code: MMs03817968
Type: Neutral
Formula: C23H23N3O4
SMILES:   O=C1c2ccc(nc2N(C=C1C(OCC(=O)N1c2c(CC1C)cccc2)=O)CC)C
InChI:   InChI=1/C23H23N3O4/c1-4-25-12-18(21(28)17-10-9-14(2)24-22(17)25)23(29)30-13-20(27)26-15(3)11-16-7-5-6-8-19(16)26/h5-10,12,15H,4,11,13H2,1-3H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=110.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.55161  SlogP: 2.81749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0178149  Sterimol/B1: 2.26602  Sterimol/B2: 2.43516  Sterimol/B3: 3.76986
  Sterimol/B4: 7.92657  Sterimol/L: 19.5088 
 
 Surface and Volume Properties
  Accessible surface: 677.783  Positive charged surface: 436.215  Negative charged surface: 241.567  Volume: 380.125
  Hydrophobic surface: 527.93  Hydrophilic surface: 149.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.