MMsINC Database Search


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MMsINC code: MMs00282658

Type: Neutral
Formula: C₁₆H₂₃N₂+

SMILES:

[nH+]1c2c(cccc2)c(N)c(CCC)c1CCCC

InChI:

InChI=1/C16H22N2/c1-3-5-10-14-12(8-4-2)16(17)13-9-6-7-11-15(13)18-14/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0668 kcal/mol

Physical Properties
Molecular Weight: 243.374 g/mol	logS: -4.40642	SlogP: 3.53114	Reactive groups: 0

Topological Properties
Globularity: 0.0915091	Sterimol/B1: 2.37756	Sterimol/B2: 2.43322	Sterimol/B3: 4.18946
Sterimol/B4: 8.62606	Sterimol/L: 14.3695

Surface and Volume Properties
Accessible surface: 516	Positive charged surface: 361.655	Negative charged surface: 149.06	Volume: 274.125
Hydrophobic surface: 410.085	Hydrophilic surface: 105.915

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

MMs00282659
ASINEX-ZINC02981388