MMsINC Database Search


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MMsINC code: MMs02236821

Type: Tautomer
Formula: C₁₂H₁₆N₂+2

SMILES:

[nH+]1c2c(ccc1[N+](C)(C)C)cccc2

InChI:

InChI=1/C12H15N2/c1-14(2,3)12-9-8-10-6-4-5-7-11(10)13-12/h4-9H,1-3H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.147 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.05732	SlogP: 1.8506	Reactive groups: 0

Topological Properties
Globularity: 0.0854627	Sterimol/B1: 2.36182	Sterimol/B2: 3.93611	Sterimol/B3: 4.52022
Sterimol/B4: 4.87685	Sterimol/L: 12.2409

Surface and Volume Properties
Accessible surface: 405.494	Positive charged surface: 302.944	Negative charged surface: 97.6471	Volume: 208.125
Hydrophobic surface: 340.045	Hydrophilic surface: 65.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs02236820
NCID-ZINC01578941