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CHEMBLOCK-ZINC01443730

 MMsINC code: MMs00527631
Type: Neutral
Formula: C23H23N3O5
SMILES:   O=C1N(c2cc(ccc2)C)C(=O)N(CC=C)C1CC(=O)Nc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C23H23N3O5/c1-4-12-25-19(21(28)26(23(25)30)18-7-5-6-15(2)13-18)14-20(27)24-17-10-8-16(9-11-17)22(29)31-3/h4-11,13,19H,1,12,14H2,2-3H3,(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -4.98259  SlogP: 3.13362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415249  Sterimol/B1: 2.81464  Sterimol/B2: 3.50606  Sterimol/B3: 4.55738
  Sterimol/B4: 9.48312  Sterimol/L: 19.6437 
 
 Surface and Volume Properties
  Accessible surface: 718.339  Positive charged surface: 452.324  Negative charged surface: 266.015  Volume: 397.125
  Hydrophobic surface: 544.368  Hydrophilic surface: 173.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.