MMsINC Database Search


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MMsINC code: MMs00087561

Type: Neutral
Formula: C₁₇H₁₉N₂+

SMILES:

[NH3+]CCc1c2c(n(c1C)-c1ccccc1)cccc2

InChI:

InChI=1/C17H18N2/c1-13-15(11-12-18)16-9-5-6-10-17(16)19(13)14-7-3-2-4-8-14/h2-10H,11-12,18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0146 kcal/mol

Physical Properties
Molecular Weight: 251.353 g/mol	logS: -3.40804	SlogP: 2.72329	Reactive groups: 0

Topological Properties
Globularity: 0.0717552	Sterimol/B1: 1.969	Sterimol/B2: 2.92502	Sterimol/B3: 3.47553
Sterimol/B4: 8.54515	Sterimol/L: 14.2512

Surface and Volume Properties
Accessible surface: 497.563	Positive charged surface: 326.076	Negative charged surface: 166.765	Volume: 271.75
Hydrophobic surface: 414.585	Hydrophilic surface: 82.978

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs00087562
ASINEX-ZINC00185928