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NCID-ZINC05029840

 MMsINC code: MMs02430328
Type: Neutral
Formula: C26H22N2O
SMILES:   O=C1N2C(Cc3c2cccc3)C2(c3c(N=C2C)cccc3)C(C1)c1ccccc1
InChI:   InChI=1/C26H22N2O/c1-17-26(20-12-6-7-13-22(20)27-17)21(18-9-3-2-4-10-18)16-25(29)28-23-14-8-5-11-19(23)15-24(26)28/h2-14,21,24H,15-16H2,1H3/t21-,24-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.475 g/mol  logS: -5.58987  SlogP: 5.17577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284027  Sterimol/B1: 2.33  Sterimol/B2: 5.44534  Sterimol/B3: 6.06201
  Sterimol/B4: 6.56083  Sterimol/L: 13.8748 
 
 Surface and Volume Properties
  Accessible surface: 578.847  Positive charged surface: 323.757  Negative charged surface: 255.09  Volume: 368.375
  Hydrophobic surface: 538.952  Hydrophilic surface: 39.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.