MMsINC Database Search


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MMsINC code: MMs00774528

Type: Ionized
Formula: C₁₉H₁₆F₅N₂O₃+

SMILES:

Fc1c(C(=O)N2CC[NH+](CC2)Cc2cc3OCOc3cc2)c(F)c(F)c(F)c1F

InChI:

InChI=1/C19H15F5N2O3/c20-14-13(15(21)17(23)18(24)16(14)22)19(27)26-5-3-25(4-6-26)8-10-1-2-11-12(7-10)29-9-28-11/h1-2,7H,3-6,8-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1086 kcal/mol

Physical Properties
Molecular Weight: 415.338 g/mol	logS: -4.64526	SlogP: 1.9181	Reactive groups: 0

Topological Properties
Globularity: 0.0790806	Sterimol/B1: 2.82732	Sterimol/B2: 3.92078	Sterimol/B3: 4.06323
Sterimol/B4: 6.76615	Sterimol/L: 15.8222

Surface and Volume Properties
Accessible surface: 597.631	Positive charged surface: 348.343	Negative charged surface: 249.288	Volume: 334.75
Hydrophobic surface: 490.181	Hydrophilic surface: 107.45

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

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Parent related molecule:

MMs00774527
CHEMBRIDGE-ZINC04652604