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CHEMBLOCK-ZINC04455983

 MMsINC code: MMs00551729
Type: Neutral
Formula: C22H29N3O4
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1cc(C)c(cc1N=Nc1cc(C)c(cc1)C)C
InChI:   InChI=1/C22H29N3O4/c1-11-6-7-16(8-12(11)2)24-25-18-10-14(4)13(3)9-17(18)23-22-21(28)20(27)19(26)15(5)29-22/h6-10,15,19-23,26-28H,1-5H3/b25-24-/t15-,19+,20+,21-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=214.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -4.86162  SlogP: 3.57508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152161  Sterimol/B1: 2.76174  Sterimol/B2: 3.61208  Sterimol/B3: 5.8724
  Sterimol/B4: 7.67427  Sterimol/L: 15.7365 
 
 Surface and Volume Properties
  Accessible surface: 661.533  Positive charged surface: 415.18  Negative charged surface: 246.353  Volume: 386.25
  Hydrophobic surface: 510.281  Hydrophilic surface: 151.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.