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CHEMDIV-ZINC07004771

 MMsINC code: MMs01070482
Type: Neutral
Formula: C22H27N5O3
SMILES:   o1nc(c2c1ncnc2N1CC(CCC1)C(=O)NCCc1ccc(OCC)cc1)C
InChI:   InChI=1/C22H27N5O3/c1-3-29-18-8-6-16(7-9-18)10-11-23-21(28)17-5-4-12-27(13-17)20-19-15(2)26-30-22(19)25-14-24-20/h6-9,14,17H,3-5,10-13H2,1-2H3,(H,23,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.49 g/mol  logS: -4.78572  SlogP: 2.90019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620695  Sterimol/B1: 3.90203  Sterimol/B2: 4.33105  Sterimol/B3: 5.36796
  Sterimol/B4: 5.43913  Sterimol/L: 21.8728 
 
 Surface and Volume Properties
  Accessible surface: 721.548  Positive charged surface: 495.272  Negative charged surface: 221.893  Volume: 394.5
  Hydrophobic surface: 544.904  Hydrophilic surface: 176.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.