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MMsINC code: MMs00818205

Type: Ionized
Formula: C₂₆H₃₁N₂O₂+

SMILES:

O(CC)c1ccccc1N1CC[NH+](CC1)Cc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C26H30N2O2/c1-2-29-26-11-7-6-10-25(26)28-18-16-27(17-19-28)20-22-12-14-24(15-13-22)30-21-23-8-4-3-5-9-23/h3-15H,2,16-21H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.142 kcal/mol

Physical Properties
Molecular Weight: 403.546 g/mol	logS: -5.2984	SlogP: 4.1022	Reactive groups: 0

Topological Properties
Globularity: 0.0537534	Sterimol/B1: 2.54637	Sterimol/B2: 3.27489	Sterimol/B3: 5.17989
Sterimol/B4: 8.17358	Sterimol/L: 22.4495

Surface and Volume Properties
Accessible surface: 748.672	Positive charged surface: 513.304	Negative charged surface: 235.368	Volume: 426.625
Hydrophobic surface: 692.479	Hydrophilic surface: 56.193

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00818204
CHEMBRIDGE-ZINC04980882