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MMsINC code: MMs03025092

Type: Ionized
Formula: C₂₂H₂₈NO₂+

SMILES:

O(C(Cc1ccccc1)(C(C[NH+](C)C)=C)c1ccccc1)C(=O)CC

InChI:

InChI=1/C22H27NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15H,2,5,16-17H2,1,3-4H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9991 kcal/mol

Physical Properties
Molecular Weight: 338.471 g/mol	logS: -4.18443	SlogP: 3.08997	Reactive groups: 1

Topological Properties
Globularity: 0.397867	Sterimol/B1: 2.23874	Sterimol/B2: 3.32141	Sterimol/B3: 6.67053
Sterimol/B4: 9.87269	Sterimol/L: 13.7589

Surface and Volume Properties
Accessible surface: 594.375	Positive charged surface: 423.196	Negative charged surface: 171.18	Volume: 370.25
Hydrophobic surface: 517.242	Hydrophilic surface: 77.133

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03025091
PUBCHEM-ZINC03623586