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PUBCHEM-ZINC03053393

 MMsINC code: MMs02986907
Type: Neutral
Formula: C21H21N3O6
SMILES:   O1c2cc(C(Nc3ncccn3)c3cc(OC)c(OC)c(OC)c3)c(O)cc2OC1
InChI:   InChI=1/C21H21N3O6/c1-26-17-7-12(8-18(27-2)20(17)28-3)19(24-21-22-5-4-6-23-21)13-9-15-16(10-14(13)25)30-11-29-15/h4-10,19,25H,11H2,1-3H3,(H,22,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.414 g/mol  logS: -3.96603  SlogP: 3.2337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356928  Sterimol/B1: 2.19541  Sterimol/B2: 6.03416  Sterimol/B3: 6.11842
  Sterimol/B4: 9.43265  Sterimol/L: 15.1276 
 
 Surface and Volume Properties
  Accessible surface: 668.983  Positive charged surface: 533.111  Negative charged surface: 135.872  Volume: 375.5
  Hydrophobic surface: 538.005  Hydrophilic surface: 130.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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.