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CHEMBRIDGE-ZINC00232204

 MMsINC code: MMs00597075
Type: Neutral
Formula: C22H25N4+
SMILES:   [NH+]1(CCN(\N=C(/C)\c2cccnc2)CC1)Cc1c2c(ccc1)cccc2
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/p+1/b24-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.47 g/mol  logS: -3.97477  SlogP: 2.6259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878468  Sterimol/B1: 2.33775  Sterimol/B2: 3.29851  Sterimol/B3: 4.60212
  Sterimol/B4: 7.40779  Sterimol/L: 16.5932 
 
 Surface and Volume Properties
  Accessible surface: 627.861  Positive charged surface: 436.203  Negative charged surface: 183.041  Volume: 362.75
  Hydrophobic surface: 589.32  Hydrophilic surface: 38.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00597076
CHEMBRIDGE-ZINC00232204