MMsINC Database Search


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MMsINC code: MMs00269221

Type: Tautomer
Formula: C₁₄H₂₃N₄+3

SMILES:

[nH+]1c2c(n(C)c1C[NH+]1CC[NH+](CC1)C)cccc2

InChI:

InChI=1/C14H20N4/c1-16-7-9-18(10-8-16)11-14-15-12-5-3-4-6-13(12)17(14)2/h3-6H,7-11H2,1-2H3/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.482 kcal/mol

Physical Properties
Molecular Weight: 247.366 g/mol	logS: -1.37542	SlogP: -1.4688	Reactive groups: 0

Topological Properties
Globularity: 0.111956	Sterimol/B1: 2.00568	Sterimol/B2: 3.42942	Sterimol/B3: 4.14073
Sterimol/B4: 6.86539	Sterimol/L: 15.4566

Surface and Volume Properties
Accessible surface: 496.805	Positive charged surface: 423.672	Negative charged surface: 73.1329	Volume: 267.5
Hydrophobic surface: 370.272	Hydrophilic surface: 126.533

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:

MMs00269220
ASINEX-ZINC02331323