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IFLAB-ZINC02088960

 MMsINC code: MMs01988380
Type: Neutral
Formula: C26H17N3O
SMILES:   O\1c2c(C=C(/C/1=N/c1c3c(ccc1)cccc3)c1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C26H17N3O/c1-3-11-19-17(8-1)10-7-14-21(19)29-26-20(16-18-9-2-6-15-24(18)30-26)25-27-22-12-4-5-13-23(22)28-25/h1-16H,(H,27,28)/b29-26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.442 g/mol  logS: -8.59652  SlogP: 6.3793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128861  Sterimol/B1: 2.097  Sterimol/B2: 2.9596  Sterimol/B3: 6.77165
  Sterimol/B4: 11.2181  Sterimol/L: 15.8512 
 
 Surface and Volume Properties
  Accessible surface: 665.677  Positive charged surface: 363.583  Negative charged surface: 289.586  Volume: 377.25
  Hydrophobic surface: 632.755  Hydrophilic surface: 32.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.