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MMsINC code: MMs01938456

Type: Ionized
Formula: C₂₂H₂₆FN₂O₂+

SMILES:

Fc1ccccc1COc1ccc2c(cccc2)c1C[NH2+]CCNCCO

InChI:

InChI=1/C22H25FN2O2/c23-21-8-4-2-6-18(21)16-27-22-10-9-17-5-1-3-7-19(17)20(22)15-25-12-11-24-13-14-26/h1-10,24-26H,11-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0201 kcal/mol

Physical Properties
Molecular Weight: 369.46 g/mol	logS: -4.65653	SlogP: 2.736	Reactive groups: 0

Topological Properties
Globularity: 0.0495889	Sterimol/B1: 2.73064	Sterimol/B2: 3.11765	Sterimol/B3: 3.81388
Sterimol/B4: 10.3941	Sterimol/L: 16.3411

Surface and Volume Properties
Accessible surface: 648.82	Positive charged surface: 426.066	Negative charged surface: 212.776	Volume: 370.625
Hydrophobic surface: 561.239	Hydrophilic surface: 87.581

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01938455
IBS-ZINC05321918