MMsINC Database Search


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MMsINC code: MMs00068637

Type: Tautomer
Formula: C₁₆H₂₃N₂+

SMILES:

[NH2+](CCc1c2c([nH]c1)cccc2)C1CCCCC1

InChI:

InChI=1/C16H22N2/c1-2-6-14(7-3-1)17-11-10-13-12-18-16-9-5-4-8-15(13)16/h4-5,8-9,12,14,17-18H,1-3,6-7,10-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2191 kcal/mol

Physical Properties
Molecular Weight: 243.374 g/mol	logS: -2.9235	SlogP: 2.60647	Reactive groups: 0

Topological Properties
Globularity: 0.0597668	Sterimol/B1: 2.47722	Sterimol/B2: 2.67324	Sterimol/B3: 4.16043
Sterimol/B4: 6.77425	Sterimol/L: 15.3798

Surface and Volume Properties
Accessible surface: 517.949	Positive charged surface: 381.992	Negative charged surface: 131.367	Volume: 270.375
Hydrophobic surface: 447.724	Hydrophilic surface: 70.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00068636
ASINEX-ZINC00068845