MMsINC Database Search


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MMsINC code: MMs03153852

Type: Neutral
Formula: C₂₀H₂₂FN₃O₃

SMILES:

Fc1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(OC)c(OC)c1OC

InChI:

InChI=1/C20H22FN3O3/c1-24-16(13-5-8-15(21)9-6-13)12-23-20(24)22-11-14-7-10-17(25-2)19(27-4)18(14)26-3/h5-10,12H,11H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.989 kcal/mol

Physical Properties
Molecular Weight: 371.412 g/mol	logS: -4.89051	SlogP: 4.4897	Reactive groups: 0

Topological Properties
Globularity: 0.100511	Sterimol/B1: 3.18654	Sterimol/B2: 3.95588	Sterimol/B3: 5.12236
Sterimol/B4: 6.50661	Sterimol/L: 19.4992

Surface and Volume Properties
Accessible surface: 644.217	Positive charged surface: 485.541	Negative charged surface: 158.676	Volume: 353.5
Hydrophobic surface: 593.444	Hydrophilic surface: 50.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.