MMsINC Database Search


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MMsINC code: MMs03296300

Type: Ionized
Formula: C₂₀H₂₂FN₂O₃+

SMILES:

Fc1ccc(cc1)CC(=O)N1CC[NH+](CC1)Cc1cc2OCOc2cc1

InChI:

InChI=1/C20H21FN2O3/c21-17-4-1-15(2-5-17)12-20(24)23-9-7-22(8-10-23)13-16-3-6-18-19(11-16)26-14-25-18/h1-6,11H,7-10,12-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2452 kcal/mol

Physical Properties
Molecular Weight: 357.405 g/mol	logS: -3.52681	SlogP: 1.29057	Reactive groups: 0

Topological Properties
Globularity: 0.0784587	Sterimol/B1: 3.06223	Sterimol/B2: 3.21157	Sterimol/B3: 4.84109
Sterimol/B4: 5.29031	Sterimol/L: 19.9759

Surface and Volume Properties
Accessible surface: 622.058	Positive charged surface: 420.962	Negative charged surface: 201.096	Volume: 341
Hydrophobic surface: 522.425	Hydrophilic surface: 99.633

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03296299
PUBCHEM-ZINC05522103