MMsINC Database Search


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MMsINC code: MMs01764033

Type: Neutral
Formula: C₁₆H₂₀N+

SMILES:

[NH+](CC(c1ccccc1)c1ccccc1)(C)C

InChI:

InChI=1/C16H19N/c1-17(2)13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1945 kcal/mol

Physical Properties
Molecular Weight: 226.343 g/mol	logS: -2.93587	SlogP: 1.963	Reactive groups: 0

Topological Properties
Globularity: 0.287095	Sterimol/B1: 2.18957	Sterimol/B2: 2.8674	Sterimol/B3: 5.48119
Sterimol/B4: 7.87856	Sterimol/L: 12.5605

Surface and Volume Properties
Accessible surface: 479.486	Positive charged surface: 335.724	Negative charged surface: 143.763	Volume: 259.25
Hydrophobic surface: 435.205	Hydrophilic surface: 44.281

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

MMs01764034
IBS-ZINC01249433