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MMsINC code: MMs00085422

Type: Ionized
Formula: C₁₇H₂₄FN₂O₃+

SMILES:

Fc1cc(NC(=O)CC[NH+]2CC(CCC2)C(OCC)=O)ccc1

InChI:

InChI=1/C17H23FN2O3/c1-2-23-17(22)13-5-4-9-20(12-13)10-8-16(21)19-15-7-3-6-14(18)11-15/h3,6-7,11,13H,2,4-5,8-10,12H2,1H3,(H,19,21)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.461 kcal/mol

Physical Properties
Molecular Weight: 323.388 g/mol	logS: -2.68161	SlogP: 1.0123	Reactive groups: 0

Topological Properties
Globularity: 0.0339088	Sterimol/B1: 2.54594	Sterimol/B2: 3.20359	Sterimol/B3: 4.58456
Sterimol/B4: 5.41334	Sterimol/L: 20.9067

Surface and Volume Properties
Accessible surface: 611.678	Positive charged surface: 423.13	Negative charged surface: 188.548	Volume: 318.5
Hydrophobic surface: 495.045	Hydrophilic surface: 116.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00085421
ASINEX-ZINC00178117