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CHEMBLOCK-ZINC04171666

 MMsINC code: MMs00545013
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)=103.435 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: 0.151365  Sterimol/B1: 2.98944  Sterimol/B2: 3.43331  Sterimol/B3: 5.76797
  Sterimol/B4: 10.9206  Sterimol/L: 17.2368 
 
 Surface and Volume Properties
  Accessible surface: 736.58  Positive charged surface: 444.006  Negative charged surface: 288.14  Volume: 426.875
  Hydrophobic surface: 623.012  Hydrophilic surface: 113.568
 
 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