MMsINC Database Search


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MMsINC code: MMs00975710

Type: Neutral
Formula: C₂₅H₂₀FN₃O₂

SMILES:

Fc1ccc(-n2nc(c3c2c2cc(ccc2nc3)C)-c2cc(OC)c(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.703 kcal/mol

Physical Properties
Molecular Weight: 413.452 g/mol	logS: -7.23885	SlogP: 5.70542	Reactive groups: 0

Topological Properties
Globularity: 0.0405247	Sterimol/B1: 3.2187	Sterimol/B2: 3.97923	Sterimol/B3: 4.90257
Sterimol/B4: 7.42451	Sterimol/L: 17.9559

Surface and Volume Properties
Accessible surface: 676.438	Positive charged surface: 429.935	Negative charged surface: 236.652	Volume: 387.875
Hydrophobic surface: 621.073	Hydrophilic surface: 55.365

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.