MMsINC Database Search


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MMsINC code: MMs01955246

Type: Neutral
Formula: C₂₄H₂₀FN₃O₃

SMILES:

Fc1ccc(cc1)COc1cc(O)c(cc1)-c1nc(ncc1-c1ccccc1OC)N

InChI:

InChI=1/C24H20FN3O3/c1-30-22-5-3-2-4-18(22)20-13-27-24(26)28-23(20)19-11-10-17(12-21(19)29)31-14-15-6-8-16(25)9-7-15/h2-13,29H,14H2,1H3,(H2,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9628 kcal/mol

Physical Properties
Molecular Weight: 417.44 g/mol	logS: -7.23361	SlogP: 5.0915	Reactive groups: 0

Topological Properties
Globularity: 0.122522	Sterimol/B1: 2.35083	Sterimol/B2: 4.48729	Sterimol/B3: 7.06509
Sterimol/B4: 7.51378	Sterimol/L: 18.1451

Surface and Volume Properties
Accessible surface: 668.48	Positive charged surface: 429.753	Negative charged surface: 235.664	Volume: 387.75
Hydrophobic surface: 522.659	Hydrophilic surface: 145.821

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.