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MMsINC code: MMs02446284

Type: Ionized
Formula: C₂₂H₂₆NO₂+

SMILES:

O(Cc1ccccc1C[NH+]1CCCCC1)C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C22H25NO2/c24-22(14-13-19-9-3-1-4-10-19)25-18-21-12-6-5-11-20(21)17-23-15-7-2-8-16-23/h1,3-6,9-14H,2,7-8,15-18H2/p+1/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4636 kcal/mol

Physical Properties
Molecular Weight: 336.455 g/mol	logS: -4.64154	SlogP: 3.5448	Reactive groups: 0

Topological Properties
Globularity: 0.19679	Sterimol/B1: 3.86638	Sterimol/B2: 4.02099	Sterimol/B3: 5.39061
Sterimol/B4: 5.39088	Sterimol/L: 14.0843

Surface and Volume Properties
Accessible surface: 561.796	Positive charged surface: 405.107	Negative charged surface: 156.69	Volume: 356.125
Hydrophobic surface: 527.466	Hydrophilic surface: 34.33

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

MMs02446283
NCID-ZINC05179921