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MMsINC code: MMs03043452

Type: Ionized
Formula: C₂₂H₂₉N₂O₂+

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(cc(OC)cc2C)c1CCCC[NH3+]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1441 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -4.76394	SlogP: 4.11519	Reactive groups: 0

Topological Properties
Globularity: 0.26293	Sterimol/B1: 2.29329	Sterimol/B2: 2.6737	Sterimol/B3: 8.72575
Sterimol/B4: 9.64835	Sterimol/L: 14.1206

Surface and Volume Properties
Accessible surface: 685.658	Positive charged surface: 527.951	Negative charged surface: 153.804	Volume: 374
Hydrophobic surface: 560.459	Hydrophilic surface: 125.199

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:

MMs03043451
PUBCHEM-ZINC03690151