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MMsINC code: MMs02321190

Type: Ionized
Formula: C₂₄H₂₆NO₂+

SMILES:

O(CC(O)C[NH+]1CCC(=CC1)c1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H25NO2/c26-22(18-27-24-12-6-10-21-9-4-5-11-23(21)24)17-25-15-13-20(14-16-25)19-7-2-1-3-8-19/h1-13,22,26H,14-18H2/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3145 kcal/mol

Physical Properties
Molecular Weight: 360.477 g/mol	logS: -5.29817	SlogP: 2.9517	Reactive groups: 0

Topological Properties
Globularity: 0.0225269	Sterimol/B1: 2.51222	Sterimol/B2: 3.94285	Sterimol/B3: 4.07846
Sterimol/B4: 6.03163	Sterimol/L: 20.7256

Surface and Volume Properties
Accessible surface: 673.594	Positive charged surface: 429.74	Negative charged surface: 232.569	Volume: 379.125
Hydrophobic surface: 616.605	Hydrophilic surface: 56.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02321189
NCID-ZINC01688574