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MMsINC code: MMs02640733

Type: Ionized
Formula: C₁₉H₂₄NO+

SMILES:

OCC[NH+](Cc1ccccc1)C\C(=C\c1ccccc1)\C

InChI:

InChI=1/C19H23NO/c1-17(14-18-8-4-2-5-9-18)15-20(12-13-21)16-19-10-6-3-7-11-19/h2-11,14,21H,12-13,15-16H2,1H3/p+1/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0595 kcal/mol

Physical Properties
Molecular Weight: 282.407 g/mol	logS: -3.32007	SlogP: 2.4337	Reactive groups: 0

Topological Properties
Globularity: 0.372764	Sterimol/B1: 2.38299	Sterimol/B2: 2.62128	Sterimol/B3: 7.07899
Sterimol/B4: 7.60007	Sterimol/L: 13.0739

Surface and Volume Properties
Accessible surface: 535.239	Positive charged surface: 364.622	Negative charged surface: 170.616	Volume: 315
Hydrophobic surface: 490.344	Hydrophilic surface: 44.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02640732
PUBCHEM-ZINC00215860