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MMsINC code: MMs03486226

Type: Ionized
Formula: C₂₂H₂₇N₂O₃+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)CC(C)c1ccccc1

InChI:

InChI=1/C22H26N2O3/c1-17(19-5-3-2-4-6-19)13-22(25)24-11-9-23(10-12-24)15-18-7-8-20-21(14-18)27-16-26-20/h2-8,14,17H,9-13,15-16H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0909 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -3.62897	SlogP: 2.1026	Reactive groups: 0

Topological Properties
Globularity: 0.0608115	Sterimol/B1: 2.47303	Sterimol/B2: 3.83562	Sterimol/B3: 4.92027
Sterimol/B4: 7.30269	Sterimol/L: 17.0719

Surface and Volume Properties
Accessible surface: 666.929	Positive charged surface: 472.002	Negative charged surface: 194.926	Volume: 373
Hydrophobic surface: 545.366	Hydrophilic surface: 121.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03486225
PUBCHEM-ZINC06007891