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MMsINC code: MMs00819385

Type: Ionized
Formula: C₂₁H₂₆FN₂O₄+

SMILES:

Fc1ccccc1C[NH+]1CCN(CC1)C(=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H25FN2O4/c1-26-18-12-16(13-19(27-2)20(18)28-3)21(25)24-10-8-23(9-11-24)14-15-6-4-5-7-17(15)22/h4-7,12-13H,8-11,14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.7 kcal/mol

Physical Properties
Molecular Weight: 389.447 g/mol	logS: -3.66138	SlogP: 1.6588	Reactive groups: 0

Topological Properties
Globularity: 0.199936	Sterimol/B1: 2.28518	Sterimol/B2: 2.42778	Sterimol/B3: 7.1949
Sterimol/B4: 7.51785	Sterimol/L: 15.4788

Surface and Volume Properties
Accessible surface: 679.54	Positive charged surface: 529.033	Negative charged surface: 150.508	Volume: 376
Hydrophobic surface: 614.95	Hydrophilic surface: 64.59

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00819384
CHEMBRIDGE-ZINC04984054