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ASINEX-ZINC02555577

 MMsINC code: MMs00274739
Type: Tautomer
Formula: C16H28N3+3
SMILES:   [NH2+]1CCC([NH+]2CC[NH+](CC2)Cc2ccccc2)CC1
InChI:   InChI=1/C16H25N3/c1-2-4-15(5-3-1)14-18-10-12-19(13-11-18)16-6-8-17-9-7-16/h1-5,16-17H,6-14H2/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.421 g/mol  logS: -1.54921  SlogP: -2.0378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109724  Sterimol/B1: 2.28493  Sterimol/B2: 3.57524  Sterimol/B3: 4.03966
  Sterimol/B4: 6.1529  Sterimol/L: 15.4815 
 
 Surface and Volume Properties
  Accessible surface: 529.228  Positive charged surface: 442.324  Negative charged surface: 86.9042  Volume: 295
  Hydrophobic surface: 436.793  Hydrophilic surface: 92.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00274738
ASINEX-ZINC02555577