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CHEMBLOCK-ZINC00718582

 MMsINC code: MMs00508431
Type: Neutral
Formula: C22H21N5O4
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1cc(OC)c(OCC)c(OC)c1)-c1ccncc1
InChI:   InChI=1/C22H21N5O4/c1-4-30-20-15(28-2)9-13(10-16(20)29-3)17-14(11-23)21(24)31-22-18(17)19(26-27-22)12-5-7-25-8-6-12/h5-10,17H,4,24H2,1-3H3,(H,26,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=121.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.441 g/mol  logS: -4.65014  SlogP: 3.10578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316816  Sterimol/B1: 3.79657  Sterimol/B2: 6.18315  Sterimol/B3: 6.47926
  Sterimol/B4: 6.48014  Sterimol/L: 14.1685 
 
 Surface and Volume Properties
  Accessible surface: 657.451  Positive charged surface: 479.868  Negative charged surface: 177.583  Volume: 388.75
  Hydrophobic surface: 414.151  Hydrophilic surface: 243.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.