MMsINC Database Search


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MMsINC code: MMs00948316

Type: Neutral
Formula: C₂₃H₁₈FN₃O₂

SMILES:

Fc1ccc(NC(=O)c2c3c(cccc3)c(nc2)Nc2ccccc2OC)cc1

InChI:

InChI=1/C23H18FN3O2/c1-29-21-9-5-4-8-20(21)27-22-18-7-3-2-6-17(18)19(14-25-22)23(28)26-16-12-10-15(24)11-13-16/h2-14H,1H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.026 kcal/mol

Physical Properties
Molecular Weight: 387.414 g/mol	logS: -6.25155	SlogP: 5.3784	Reactive groups: 0

Topological Properties
Globularity: 0.0190998	Sterimol/B1: 2.31545	Sterimol/B2: 3.8586	Sterimol/B3: 5.77796
Sterimol/B4: 6.28002	Sterimol/L: 19.2728

Surface and Volume Properties
Accessible surface: 645.935	Positive charged surface: 385.602	Negative charged surface: 249.705	Volume: 360.125
Hydrophobic surface: 594.668	Hydrophilic surface: 51.267

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

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Ions/Tautomers related molecules: no related molecules available.