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NANOSIN-ZINC01958237

 MMsINC code: MMs02200931
Type: Tautomer
Formula: C28H19N3
SMILES:   [nH]1c2c(nc1-c1cc(\N=C\c3c4c(cc5c3cccc5)cccc4)ccc1)cccc2
InChI:   InChI=1/C28H19N3/c1-3-12-23-19(8-1)16-20-9-2-4-13-24(20)25(23)18-29-22-11-7-10-21(17-22)28-30-26-14-5-6-15-27(26)31-28/h1-18H,(H,30,31)/b29-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.481 g/mol  logS: -10.1707  SlogP: 7.2869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054979  Sterimol/B1: 2.52895  Sterimol/B2: 2.84992  Sterimol/B3: 4.77264
  Sterimol/B4: 9.21334  Sterimol/L: 19.7833 
 
 Surface and Volume Properties
  Accessible surface: 696.613  Positive charged surface: 358.054  Negative charged surface: 316.417  Volume: 394.375
  Hydrophobic surface: 652.789  Hydrophilic surface: 43.824
 
 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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Parent related molecule:


MMs02200930
NANOSIN-ZINC01958237