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CHEMBLOCK-ZINC04171666

 MMsINC code: MMs00545012
Type: Tautomer
Formula: C27H30N2O2
SMILES:   O=C/1CC(C\C(=N/CCc2c3c([nH]c2C)cccc3)\C\1=C(/O)\CCC)c1ccccc1
InChI:   InChI=1/C27H30N2O2/c1-3-9-25(30)27-24(16-20(17-26(27)31)19-10-5-4-6-11-19)28-15-14-21-18(2)29-23-13-8-7-12-22(21)23/h4-8,10-13,20,29-30H,3,9,14-17H2,1-2H3/b27-25-,28-24+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -5.31112  SlogP: 6.21869  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0741888  Sterimol/B1: 2.29403  Sterimol/B2: 3.74769  Sterimol/B3: 3.82519
  Sterimol/B4: 11.2394  Sterimol/L: 15.9882 
 
 Surface and Volume Properties
  Accessible surface: 696.442  Positive charged surface: 431.618  Negative charged surface: 259.783  Volume: 428
  Hydrophobic surface: 577.731  Hydrophilic surface: 118.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00545010
CHEMBLOCK-ZINC04171666