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NCID-ZINC05550070

 MMsINC code: MMs02474098
Type: Neutral
Formula: C21H22ClN3O4
SMILES:   ClCC1c2c(N(C1)C(=O)c1[nH]c3c(cc(OC)c(OC)c3OC)c1)cc(N)cc2
InChI:   InChI=1/C21H22ClN3O4/c1-27-17-7-11-6-15(24-18(11)20(29-3)19(17)28-2)21(26)25-10-12(9-22)14-5-4-13(23)8-16(14)25/h4-8,12,24H,9-10,23H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.877 g/mol  logS: -4.38743  SlogP: 3.7587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0299341  Sterimol/B1: 2.10174  Sterimol/B2: 3.34827  Sterimol/B3: 3.5358
  Sterimol/B4: 8.58811  Sterimol/L: 17.6715 
 
 Surface and Volume Properties
  Accessible surface: 669.947  Positive charged surface: 462.545  Negative charged surface: 201.81  Volume: 375
  Hydrophobic surface: 491.174  Hydrophilic surface: 178.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.