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MMsINC code: MMs02536384

Type: Ionized
Formula: C₂₁H₂₂FN₂O₃+

SMILES:

Fc1ccc(cc1)C(=O)C=1C(N(CC[NH+](C)C)C(=O)C=1O)c1ccccc1

InChI:

InChI=1/C21H21FN2O3/c1-23(2)12-13-24-18(14-6-4-3-5-7-14)17(20(26)21(24)27)19(25)15-8-10-16(22)11-9-15/h3-11,18,26H,12-13H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2769 kcal/mol

Physical Properties
Molecular Weight: 369.416 g/mol	logS: -4.03108	SlogP: 1.644	Reactive groups: 1

Topological Properties
Globularity: 0.163065	Sterimol/B1: 2.19571	Sterimol/B2: 5.09821	Sterimol/B3: 6.09571
Sterimol/B4: 6.10486	Sterimol/L: 16.3379

Surface and Volume Properties
Accessible surface: 622.077	Positive charged surface: 400.792	Negative charged surface: 221.285	Volume: 357.375
Hydrophobic surface: 462.44	Hydrophilic surface: 159.637

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

MMs02536379
NIH-ZINC05012039