MMsINC Database Search


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MMsINC code: MMs02629495

Type: Neutral
Formula: C₁₉H₂₄N₃+

SMILES:

[n+]1(c2c(n(C)c1-c1ccc(N(CC)CC)cc1)cccc2)C

InChI:

InChI=1/C19H24N3/c1-5-22(6-2)16-13-11-15(12-14-16)19-20(3)17-9-7-8-10-18(17)21(19)4/h7-14H,5-6H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.519 kcal/mol

Physical Properties
Molecular Weight: 294.422 g/mol	logS: -4.8357	SlogP: 4.2344	Reactive groups: 0

Topological Properties
Globularity: 0.0686344	Sterimol/B1: 2.01456	Sterimol/B2: 3.15706	Sterimol/B3: 5.62021
Sterimol/B4: 5.80937	Sterimol/L: 15.7042

Surface and Volume Properties
Accessible surface: 553.462	Positive charged surface: 404.918	Negative charged surface: 148.544	Volume: 317.75
Hydrophobic surface: 438.59	Hydrophilic surface: 114.872

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

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Ions/Tautomers related molecules: no related molecules available.