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ASINEX-ZINC00283650

 MMsINC code: MMs00108121
Type: Tautomer
Formula: C18H25N3+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1ncccc1)Cc1ccc(cc1)C
InChI:   InChI=1/C18H23N3/c1-16-5-7-17(8-6-16)14-20-10-12-21(13-11-20)15-18-4-2-3-9-19-18/h2-9H,10-15H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.419 g/mol  logS: -2.39088  SlogP: 0.40642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835593  Sterimol/B1: 2.56872  Sterimol/B2: 2.68891  Sterimol/B3: 4.74867
  Sterimol/B4: 6.12551  Sterimol/L: 17.6779 
 
 Surface and Volume Properties
  Accessible surface: 567.556  Positive charged surface: 432.27  Negative charged surface: 135.286  Volume: 311.625
  Hydrophobic surface: 526.745  Hydrophilic surface: 40.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00108120
ASINEX-ZINC00283650