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MMsINC code: MMs02643577

Type: Ionized
Formula: C₂₀H₂₇N₂O₂+

SMILES:

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

InChI:

InChI=1/C20H26N2O2/c1-3-24-20-8-4-17(5-9-20)16-21-12-14-22(15-13-21)18-6-10-19(23-2)11-7-18/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)=106.871 kcal/mol

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

Topological Properties
Globularity: 0.0457152	Sterimol/B1: 2.41708	Sterimol/B2: 2.75889	Sterimol/B3: 5.10395
Sterimol/B4: 5.8442	Sterimol/L: 21.8108

Surface and Volume Properties
Accessible surface: 640.71	Positive charged surface: 490.118	Negative charged surface: 150.591	Volume: 347.625
Hydrophobic surface: 570.846	Hydrophilic surface: 69.864

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:

MMs02643576
PUBCHEM-ZINC00237322