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IBS-ZINC05093929

 MMsINC code: MMs01922348
Type: Neutral
Formula: C26H25N3O
SMILES:   O1c2c(C3N(N=C(C3)c3cccnc3)C13CCC(CC3)c1ccccc1)cccc2
InChI:   InChI=1/C26H25N3O/c1-2-7-19(8-3-1)20-12-14-26(15-13-20)29-24(22-10-4-5-11-25(22)30-26)17-23(28-29)21-9-6-16-27-18-21/h1-11,16,18,20,24H,12-15,17H2/t20-,24-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.506 g/mol  logS: -5.32643  SlogP: 5.7747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604038  Sterimol/B1: 2.78235  Sterimol/B2: 3.95554  Sterimol/B3: 4.95635
  Sterimol/B4: 8.05933  Sterimol/L: 18.9109 
 
 Surface and Volume Properties
  Accessible surface: 670.544  Positive charged surface: 442.8  Negative charged surface: 227.744  Volume: 394.875
  Hydrophobic surface: 640.153  Hydrophilic surface: 30.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.