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MMsINC code: MMs02814207

Type: Ionized
Formula: C₂₃H₂₇N₂O+

SMILES:

Oc1cc2c([nH]cc2CCCC[NH+]2CCC(=CC2)c2ccccc2)cc1

InChI:

InChI=1/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.183 kcal/mol

Physical Properties
Molecular Weight: 347.482 g/mol	logS: -3.93897	SlogP: 3.56837	Reactive groups: 0

Topological Properties
Globularity: 0.0246167	Sterimol/B1: 2.91464	Sterimol/B2: 4.20553	Sterimol/B3: 4.45481
Sterimol/B4: 5.56448	Sterimol/L: 21.3885

Surface and Volume Properties
Accessible surface: 662.626	Positive charged surface: 454.876	Negative charged surface: 203.539	Volume: 368.875
Hydrophobic surface: 534.533	Hydrophilic surface: 128.093

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02814206
PUBCHEM-ZINC01548439