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MMsINC code: MMs03041741

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(cc(OC)cc2)c1CCCC[NH3+]

InChI:

InChI=1/C21H26N2O2/c1-3-25-20-10-5-4-9-17(20)21-16(8-6-7-13-22)18-14-15(24-2)11-12-19(18)23-21/h4-5,9-12,14,23H,3,6-8,13,22H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.844 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -4.60347	SlogP: 3.80677	Reactive groups: 0

Topological Properties
Globularity: 0.261128	Sterimol/B1: 2.28108	Sterimol/B2: 2.37318	Sterimol/B3: 8.49004
Sterimol/B4: 10.3892	Sterimol/L: 15.1873

Surface and Volume Properties
Accessible surface: 658.189	Positive charged surface: 505.536	Negative charged surface: 148.75	Volume: 359.875
Hydrophobic surface: 525.71	Hydrophilic surface: 132.479

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03041740
PUBCHEM-ZINC03686960