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MMsINC code: MMs00059237

Type: Ionized
Formula: C₂₂H₂₆NO₂+

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C22H25NO2/c1-23-18-12-13-19(23)15-20(14-18)25-22(24)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/p+1/t18-,19+,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3137 kcal/mol

Physical Properties
Molecular Weight: 336.455 g/mol	logS: -4.4488	SlogP: 2.5698	Reactive groups: 0

Topological Properties
Globularity: 0.11905	Sterimol/B1: 3.52234	Sterimol/B2: 4.14614	Sterimol/B3: 5.6229
Sterimol/B4: 5.65033	Sterimol/L: 15.6542

Surface and Volume Properties
Accessible surface: 613.788	Positive charged surface: 419.261	Negative charged surface: 194.527	Volume: 350.375
Hydrophobic surface: 557.754	Hydrophilic surface: 56.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00059236
ASINEX-ZINC00001315