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ASINEX-ZINC04388332

 MMsINC code: MMs00332122
Type: Neutral
Formula: C21H26N5+
SMILES:   [NH+]1(CCc2c(C1)cccc2)C(c1ccccc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C21H25N5/c1-21(2,3)26-20(22-23-24-26)19(17-10-5-4-6-11-17)25-14-13-16-9-7-8-12-18(16)15-25/h4-12,19H,13-15H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.474 g/mol  logS: -3.60965  SlogP: 2.83207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136302  Sterimol/B1: 2.36327  Sterimol/B2: 2.5543  Sterimol/B3: 5.9495
  Sterimol/B4: 9.52306  Sterimol/L: 14.7498 
 
 Surface and Volume Properties
  Accessible surface: 600.854  Positive charged surface: 356.245  Negative charged surface: 210.941  Volume: 363.75
  Hydrophobic surface: 529.296  Hydrophilic surface: 71.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00332123
ASINEX-ZINC04388332