MMsINC Database Search


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MMsINC code: MMs00180308

Type: Neutral
Formula: C₁₉H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)-c1n(C)c(nc1)NCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H20FN3O2/c1-23-16(14-5-7-15(20)8-6-14)12-22-19(23)21-11-13-4-9-17(24-2)18(10-13)25-3/h4-10,12H,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6785 kcal/mol

Physical Properties
Molecular Weight: 341.386 g/mol	logS: -4.84013	SlogP: 4.4811	Reactive groups: 0

Topological Properties
Globularity: 0.0697706	Sterimol/B1: 2.38358	Sterimol/B2: 3.37431	Sterimol/B3: 5.29126
Sterimol/B4: 5.88087	Sterimol/L: 19.4524

Surface and Volume Properties
Accessible surface: 613.331	Positive charged surface: 443.83	Negative charged surface: 169.5	Volume: 328
Hydrophobic surface: 555.316	Hydrophilic surface: 58.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.