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MMsINC code: MMs01778102

Type: Ionized
Formula: C₂₂H₂₈NO₂+

SMILES:

O(CCC)c1ccc(cc1)C(=O)C(C[NH+]1CCCC1)c1ccccc1

InChI:

InChI=1/C22H27NO2/c1-2-16-25-20-12-10-19(11-13-20)22(24)21(17-23-14-6-7-15-23)18-8-4-3-5-9-18/h3-5,8-13,21H,2,6-7,14-17H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5608 kcal/mol

Physical Properties
Molecular Weight: 338.471 g/mol	logS: -4.39896	SlogP: 3.1206	Reactive groups: 0

Topological Properties
Globularity: 0.0860941	Sterimol/B1: 2.54879	Sterimol/B2: 4.48767	Sterimol/B3: 5.76062
Sterimol/B4: 5.76907	Sterimol/L: 19.2127

Surface and Volume Properties
Accessible surface: 643.192	Positive charged surface: 461.006	Negative charged surface: 182.186	Volume: 362.25
Hydrophobic surface: 573.331	Hydrophilic surface: 69.861

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01778101
IBS-ZINC01831625