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MMsINC code: MMs01943493

Type: Ionized
Formula: C₂₃H₂₇FN₃O₃+

SMILES:

Fc1ccccc1CN(C(=O)c1[nH]c2cc(OC)ccc2c1)CC[NH+]1CCOCC1

InChI:

InChI=1/C23H26FN3O3/c1-29-19-7-6-17-14-22(25-21(17)15-19)23(28)27(9-8-26-10-12-30-13-11-26)16-18-4-2-3-5-20(18)24/h2-7,14-15,25H,8-13,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3645 kcal/mol

Physical Properties
Molecular Weight: 412.485 g/mol	logS: -4.14608	SlogP: 2.1395	Reactive groups: 0

Topological Properties
Globularity: 0.127098	Sterimol/B1: 3.30204	Sterimol/B2: 3.66207	Sterimol/B3: 4.46528
Sterimol/B4: 8.85978	Sterimol/L: 18.3097

Surface and Volume Properties
Accessible surface: 673.49	Positive charged surface: 482.486	Negative charged surface: 188.366	Volume: 400.75
Hydrophobic surface: 574.774	Hydrophilic surface: 98.716

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01943492
IBS-ZINC05350046