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IBS-ZINC04746342

 MMsINC code: MMs01891580
Type: Tautomer
Formula: C18H32N3+3
SMILES:   [NH+]1(CC[NH+](CC1)C)C1CC[NH+](CC1)Cc1cc(ccc1)C
InChI:   InChI=1/C18H29N3/c1-16-4-3-5-17(14-16)15-20-8-6-18(7-9-20)21-12-10-19(2)11-13-21/h3-5,14,18H,6-13,15H2,1-2H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.475 g/mol  logS: -2.15408  SlogP: -1.77808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06693  Sterimol/B1: 2.35857  Sterimol/B2: 2.47103  Sterimol/B3: 5.515
  Sterimol/B4: 6.65562  Sterimol/L: 17.9389 
 
 Surface and Volume Properties
  Accessible surface: 585.178  Positive charged surface: 494.291  Negative charged surface: 90.8874  Volume: 330.875
  Hydrophobic surface: 505.985  Hydrophilic surface: 79.193
 
 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:


MMs01891579
IBS-ZINC04746342