MMsINC Database Search


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MMsINC code: MMs00975597

Type: Neutral
Formula: C₂₅H₂₀FN₃O₂

SMILES:

Fc1ccc(-n2nc(c3c2c2cc(OCC)ccc2nc3)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C25H20FN3O2/c1-3-31-20-12-13-23-21(14-20)25-22(15-27-23)24(16-4-10-19(30-2)11-5-16)28-29(25)18-8-6-17(26)7-9-18/h4-15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.313 kcal/mol

Physical Properties
Molecular Weight: 413.452 g/mol	logS: -7.09214	SlogP: 5.7871	Reactive groups: 0

Topological Properties
Globularity: 0.0250588	Sterimol/B1: 2.87023	Sterimol/B2: 3.53761	Sterimol/B3: 4.63856
Sterimol/B4: 7.66037	Sterimol/L: 20.4303

Surface and Volume Properties
Accessible surface: 681.96	Positive charged surface: 423.762	Negative charged surface: 248.641	Volume: 387.375
Hydrophobic surface: 605.315	Hydrophilic surface: 76.645

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.