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IBS-ZINC02373723

 MMsINC code: MMs01846565
Type: Tautomer
Formula: C22H23N3
SMILES:   n1c2c(n(CCCC)c1NCc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C22H23N3/c1-2-3-15-25-21-14-7-6-13-20(21)24-22(25)23-16-18-11-8-10-17-9-4-5-12-19(17)18/h4-14H,2-3,15-16H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.447 g/mol  logS: -6.78677  SlogP: 6.1345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131452  Sterimol/B1: 2.42587  Sterimol/B2: 4.2168  Sterimol/B3: 4.62298
  Sterimol/B4: 9.78809  Sterimol/L: 15.9108 
 
 Surface and Volume Properties
  Accessible surface: 620.133  Positive charged surface: 382.824  Negative charged surface: 228.673  Volume: 346.375
  Hydrophobic surface: 558.795  Hydrophilic surface: 61.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01846564
IBS-ZINC02373723