MMsINC Database Search


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MMsINC code: MMs02259059

Type: Tautomer
Formula: C₁₀H₂₂N₄+4

SMILES:

[NH2+]([NH2+]C)Cc1ccc(cc1)C[NH2+][NH2+]C

InChI:

InChI=1/C10H22N4/c1-11-13-7-9-3-5-10(6-4-9)8-14-12-2/h3-6H,7-8,11-14H2,1-2H3/q+4

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.514 kcal/mol

Physical Properties
Molecular Weight: 198.314 g/mol	logS: 0.20024	SlogP: -3.4374	Reactive groups: 1

Topological Properties
Globularity: 0.0465158	Sterimol/B1: 2.40696	Sterimol/B2: 3.64557	Sterimol/B3: 3.65254
Sterimol/B4: 3.83856	Sterimol/L: 17.0632

Surface and Volume Properties
Accessible surface: 481.025	Positive charged surface: 419.73	Negative charged surface: 61.2954	Volume: 225.25
Hydrophobic surface: 302.004	Hydrophilic surface: 179.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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:

MMs02259058
NCID-ZINC01607235