MMsINC Database Search


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MMsINC code: MMs00695700

Type: Ionized
Formula: C₂₁H₂₁F₂N₂O₃+

SMILES:

Fc1ccccc1C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccc(F)cc1

InChI:

InChI=1/C21H20F2N2O3/c1-24(2)11-12-25-18(15-5-3-4-6-16(15)23)17(20(27)21(25)28)19(26)13-7-9-14(22)10-8-13/h3-10,18,27H,11-12H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8263 kcal/mol

Physical Properties
Molecular Weight: 387.406 g/mol	logS: -4.32606	SlogP: 1.7831	Reactive groups: 1

Topological Properties
Globularity: 0.237595	Sterimol/B1: 2.88926	Sterimol/B2: 3.60474	Sterimol/B3: 7.35346
Sterimol/B4: 8.72583	Sterimol/L: 15.3696

Surface and Volume Properties
Accessible surface: 627.999	Positive charged surface: 388.164	Negative charged surface: 239.835	Volume: 359.875
Hydrophobic surface: 468.483	Hydrophilic surface: 159.516

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:

MMs00695695
CHEMBRIDGE-ZINC01764604