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IBS-ZINC02303687

 MMsINC code: MMs01827976
Type: Tautomer
Formula: C23H24N2
SMILES:   n1c2c(n(CCCCC)c1Cc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C23H24N2/c1-2-3-8-16-25-22-15-7-6-14-21(22)24-23(25)17-19-12-9-11-18-10-4-5-13-20(18)19/h4-7,9-15H,2-3,8,16-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.459 g/mol  logS: -6.77064  SlogP: 6.23687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136952  Sterimol/B1: 2.7953  Sterimol/B2: 3.51291  Sterimol/B3: 4.5878
  Sterimol/B4: 9.60936  Sterimol/L: 14.7489 
 
 Surface and Volume Properties
  Accessible surface: 590.302  Positive charged surface: 363.983  Negative charged surface: 217.201  Volume: 350.75
  Hydrophobic surface: 552.935  Hydrophilic surface: 37.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
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Parent related molecule:


MMs01827975
IBS-ZINC02303687