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IBS-ZINC02296024

 MMsINC code: MMs01826322
Type: Neutral
Formula: C26H23N3O2
SMILES:   O=C(N\C(=C/c1cc2c3c(n(c2cc1)C)cccc3)\C(=O)NCC=C)c1ccccc1
InChI:   InChI=1/C26H23N3O2/c1-3-15-27-26(31)22(28-25(30)19-9-5-4-6-10-19)17-18-13-14-24-21(16-18)20-11-7-8-12-23(20)29(24)2/h3-14,16-17H,1,15H2,2H3,(H,27,31)(H,28,30)/b22-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.56967  SlogP: 4.7638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345556  Sterimol/B1: 2.5567  Sterimol/B2: 4.1807  Sterimol/B3: 6.99521
  Sterimol/B4: 8.71859  Sterimol/L: 17.22 
 
 Surface and Volume Properties
  Accessible surface: 711.589  Positive charged surface: 398.497  Negative charged surface: 302.147  Volume: 408
  Hydrophobic surface: 584.296  Hydrophilic surface: 127.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.