MMsINC Database Search


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MMsINC code: MMs01329001

Type: Neutral
Formula: C₂₀H₁₈FNO₂

SMILES:

Fc1ccc(cc1)COC(=O)c1c2c(nc(CC)c1C)cccc2

InChI:

InChI=1/C20H18FNO2/c1-3-17-13(2)19(16-6-4-5-7-18(16)22-17)20(23)24-12-14-8-10-15(21)11-9-14/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1942 kcal/mol

Physical Properties
Molecular Weight: 323.367 g/mol	logS: -5.09366	SlogP: 4.86809	Reactive groups: 0

Topological Properties
Globularity: 0.116669	Sterimol/B1: 2.3369	Sterimol/B2: 2.41522	Sterimol/B3: 5.84492
Sterimol/B4: 9.07812	Sterimol/L: 14.6754

Surface and Volume Properties
Accessible surface: 585.119	Positive charged surface: 313.896	Negative charged surface: 265.023	Volume: 315.5
Hydrophobic surface: 514.316	Hydrophilic surface: 70.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.