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NANOSIN-ZINC01506583

 MMsINC code: MMs02195167
Type: Neutral
Formula: C23H17N3O
SMILES:   O\1c2c(C=C(/C/1=N/c1ccc(cc1)C)c1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C23H17N3O/c1-15-10-12-17(13-11-15)24-23-18(14-16-6-2-5-9-21(16)27-23)22-25-19-7-3-4-8-20(19)26-22/h2-14H,1H3,(H,25,26)/b24-23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.409 g/mol  logS: -7.19256  SlogP: 5.53452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400067  Sterimol/B1: 2.50007  Sterimol/B2: 3.37573  Sterimol/B3: 3.745
  Sterimol/B4: 10.9172  Sterimol/L: 16.629 
 
 Surface and Volume Properties
  Accessible surface: 624.374  Positive charged surface: 358.634  Negative charged surface: 265.74  Volume: 343.375
  Hydrophobic surface: 584.432  Hydrophilic surface: 39.942
 
 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.