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MMsINC code: MMs02643881

Type: Ionized
Formula: C₂₀H₂₇N₂O₂+

SMILES:

O(CC)c1ccccc1C[NH+]1CCN(CC1)c1ccc(OC)cc1

InChI:

InChI=1/C20H26N2O2/c1-3-24-20-7-5-4-6-17(20)16-21-12-14-22(15-13-21)18-8-10-19(23-2)11-9-18/h4-11H,3,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.037 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -3.5305	SlogP: 2.2654	Reactive groups: 0

Topological Properties
Globularity: 0.0549615	Sterimol/B1: 2.4893	Sterimol/B2: 2.75022	Sterimol/B3: 4.26933
Sterimol/B4: 8.32287	Sterimol/L: 18.4875

Surface and Volume Properties
Accessible surface: 622.478	Positive charged surface: 468.864	Negative charged surface: 153.613	Volume: 348.75
Hydrophobic surface: 563.516	Hydrophilic surface: 58.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02643880
PUBCHEM-ZINC00238325