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MMsINC code: MMs03041531

Type: Ionized
Formula: C₂₂H₂₇N₂O₂+

SMILES:

O1CCOc2c1cc(cc2)-c1[nH]c2c(c1CCCC[NH3+])c(ccc2C)C

InChI:

InChI=1/C22H26N2O2/c1-14-6-7-15(2)21-20(14)17(5-3-4-10-23)22(24-21)16-8-9-18-19(13-16)26-12-11-25-18/h6-9,13,24H,3-5,10-12,23H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0417 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -5.05949	SlogP: 3.78751	Reactive groups: 0

Topological Properties
Globularity: 0.103105	Sterimol/B1: 3.66832	Sterimol/B2: 4.16911	Sterimol/B3: 7.16266
Sterimol/B4: 7.71291	Sterimol/L: 15.7714

Surface and Volume Properties
Accessible surface: 654.451	Positive charged surface: 484.755	Negative charged surface: 164.935	Volume: 363.125
Hydrophobic surface: 536.807	Hydrophilic surface: 117.644

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:

MMs03041530
PUBCHEM-ZINC03686187