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ASINEX-ZINC02337902

 MMsINC code: MMs00269409
Type: Tautomer
Formula: C25H18N2
SMILES:   [nH]1c(c(nc1-c1ccccc1)-c1c2c(ccc1)cccc2)-c1ccccc1
InChI:   InChI=1/C25H18N2/c1-3-11-19(12-4-1)23-24(27-25(26-23)20-13-5-2-6-14-20)22-17-9-15-18-10-7-8-16-21(18)22/h1-17H,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.433 g/mol  logS: -9.343  SlogP: 6.5639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804365  Sterimol/B1: 2.63002  Sterimol/B2: 2.76906  Sterimol/B3: 4.56512
  Sterimol/B4: 11.0666  Sterimol/L: 15.1319 
 
 Surface and Volume Properties
  Accessible surface: 612.174  Positive charged surface: 334.047  Negative charged surface: 270.639  Volume: 354.75
  Hydrophobic surface: 593.009  Hydrophilic surface: 19.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00269408
ASINEX-ZINC02337902