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IBS-ZINC05485006

 MMsINC code: MMs01952834
Type: Neutral
Formula: C26H22N2O2
SMILES:   OC1(c2c(N(C\C=C\c3ccccc3)C1=O)cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C26H22N2O2/c1-18-24(20-13-5-7-15-22(20)27-18)26(30)21-14-6-8-16-23(21)28(25(26)29)17-9-12-19-10-3-2-4-11-19/h2-16,27,30H,17H2,1H3/b12-9+/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.474 g/mol  logS: -6.04575  SlogP: 5.08372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210827  Sterimol/B1: 2.22361  Sterimol/B2: 6.22934  Sterimol/B3: 6.35809
  Sterimol/B4: 6.75153  Sterimol/L: 14.8599 
 
 Surface and Volume Properties
  Accessible surface: 651.996  Positive charged surface: 370.714  Negative charged surface: 277.13  Volume: 389.625
  Hydrophobic surface: 555.917  Hydrophilic surface: 96.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.