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CHEMDIV-ZINC02926538

 MMsINC code: MMs00892597
Type: Neutral
Formula: C23H27N3O5
SMILES:   O1CCCC1CNC(=O)c1cc2nc(n(c2cc1)-c1cc(OC)c(OC)c(OC)c1)C
InChI:   InChI=1/C23H27N3O5/c1-14-25-18-10-15(23(27)24-13-17-6-5-9-31-17)7-8-19(18)26(14)16-11-20(28-2)22(30-4)21(12-16)29-3/h7-8,10-12,17H,5-6,9,13H2,1-4H3,(H,24,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.485 g/mol  logS: -4.50703  SlogP: 3.26852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807477  Sterimol/B1: 2.23126  Sterimol/B2: 3.50205  Sterimol/B3: 6.18358
  Sterimol/B4: 8.90734  Sterimol/L: 18.8752 
 
 Surface and Volume Properties
  Accessible surface: 738.378  Positive charged surface: 569.143  Negative charged surface: 169.235  Volume: 406.875
  Hydrophobic surface: 641.637  Hydrophilic surface: 96.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.