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PUBCHEM-ZINC06693395

 MMsINC code: MMs03841144
Type: Neutral
Formula: C20H22N4O5
SMILES:   O1C(CC(=O)C=C1C(=O)NC(C(=O)Nc1n[nH]c(c1)-c1ccccc1)CO)(C)C
InChI:   InChI=1/C20H22N4O5/c1-20(2)10-13(26)8-16(29-20)19(28)21-15(11-25)18(27)22-17-9-14(23-24-17)12-6-4-3-5-7-12/h3-9,15,25H,10-11H2,1-2H3,(H,21,28)(H2,22,23,24,27)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=81.7218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.419 g/mol  logS: -4.30824  SlogP: 1.1442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.041871  Sterimol/B1: 3.21041  Sterimol/B2: 4.78907  Sterimol/B3: 4.80562
  Sterimol/B4: 6.33027  Sterimol/L: 19.6083 
 
 Surface and Volume Properties
  Accessible surface: 679.704  Positive charged surface: 394.97  Negative charged surface: 284.734  Volume: 361.375
  Hydrophobic surface: 402.274  Hydrophilic surface: 277.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.