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CHEMBRIDGE-ZINC00232204

 MMsINC code: MMs00597076
Type: Tautomer
Formula: C22H24N4
SMILES:   n1cc(ccc1)/C(=N/N1CCN(CC1)Cc1c2c(ccc1)cccc2)/C
InChI:   InChI=1/C22H24N4/c1-18(20-9-5-11-23-16-20)24-26-14-12-25(13-15-26)17-21-8-4-7-19-6-2-3-10-22(19)21/h2-11,16H,12-15,17H2,1H3/b24-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.462 g/mol  logS: -3.99916  SlogP: 4.043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178896  Sterimol/B1: 3.59888  Sterimol/B2: 4.42794  Sterimol/B3: 4.74954
  Sterimol/B4: 6.89343  Sterimol/L: 14.8615 
 
 Surface and Volume Properties
  Accessible surface: 607.948  Positive charged surface: 421.609  Negative charged surface: 178.52  Volume: 356.875
  Hydrophobic surface: 571.191  Hydrophilic surface: 36.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00597075
CHEMBRIDGE-ZINC00232204