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MMsINC code: MMs03041987

Type: Ionized
Formula: C₂₂H₂₉N₂O₂+

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(cc(OCC)cc2)c1CCCC[NH3+]

InChI:

InChI=1/C22H28N2O2/c1-3-25-16-12-13-20-19(15-16)17(9-7-8-14-23)22(24-20)18-10-5-6-11-21(18)26-4-2/h5-6,10-13,15,24H,3-4,7-9,14,23H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6268 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -4.93068	SlogP: 4.19687	Reactive groups: 0

Topological Properties
Globularity: 0.203863	Sterimol/B1: 4.90711	Sterimol/B2: 5.81129	Sterimol/B3: 5.94853
Sterimol/B4: 6.80084	Sterimol/L: 17.0805

Surface and Volume Properties
Accessible surface: 696.721	Positive charged surface: 522.52	Negative charged surface: 170.116	Volume: 377.75
Hydrophobic surface: 547.244	Hydrophilic surface: 149.477

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

MMs03041986
PUBCHEM-ZINC03687360