MMsINC Database Search


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MMsINC code: MMs02318192

Type: Tautomer
Formula: C₁₆H₂₆N₄+2

SMILES:

[nH+]1c2c(ccc1N)cccc2NCCC[NH+](CC)CC

InChI:

InChI=1/C16H24N4/c1-3-20(4-2)12-6-11-18-14-8-5-7-13-9-10-15(17)19-16(13)14/h5,7-10,18H,3-4,6,11-12H2,1-2H3,(H2,17,19)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3488 kcal/mol

Physical Properties
Molecular Weight: 274.412 g/mol	logS: -2.50732	SlogP: 0.9628	Reactive groups: 0

Topological Properties
Globularity: 0.0538277	Sterimol/B1: 2.2565	Sterimol/B2: 4.80796	Sterimol/B3: 5.64698
Sterimol/B4: 5.97518	Sterimol/L: 16.8253

Surface and Volume Properties
Accessible surface: 572.609	Positive charged surface: 429.788	Negative charged surface: 137.705	Volume: 299.875
Hydrophobic surface: 401.849	Hydrophilic surface: 170.76

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02318191
NCID-ZINC01684898