MMsINC Database Search


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MMsINC code: MMs01816216

Type: Neutral
Formula: C₂₃H₂₀FN₃O

SMILES:

Fc1ccccc1Nc1nc(nc2c1cccc2)-c1ccc(OC(C)C)cc1

InChI:

InChI=1/C23H20FN3O/c1-15(2)28-17-13-11-16(12-14-17)22-25-20-9-5-3-7-18(20)23(27-22)26-21-10-6-4-8-19(21)24/h3-15H,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.342 kcal/mol

Physical Properties
Molecular Weight: 373.431 g/mol	logS: -7.75144	SlogP: 5.9667	Reactive groups: 0

Topological Properties
Globularity: 0.0249209	Sterimol/B1: 2.46128	Sterimol/B2: 4.06977	Sterimol/B3: 5.51194
Sterimol/B4: 7.72334	Sterimol/L: 17.0919

Surface and Volume Properties
Accessible surface: 641.614	Positive charged surface: 354.403	Negative charged surface: 274.731	Volume: 356.5
Hydrophobic surface: 553.766	Hydrophilic surface: 87.848

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.