MMsINC Database Search


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MMsINC code: MMs00841222

Type: Neutral
Formula: C₂₀H₁₈FN₃O

SMILES:

Fc1ccc(Nc2ncc(c3c2cccc3)C(=O)N2CCCC2)cc1

InChI:

InChI=1/C20H18FN3O/c21-14-7-9-15(10-8-14)23-19-17-6-2-1-5-16(17)18(13-22-19)20(25)24-11-3-4-12-24/h1-2,5-10,13H,3-4,11-12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.255 kcal/mol

Physical Properties
Molecular Weight: 335.382 g/mol	logS: -4.8237	SlogP: 4.3535	Reactive groups: 0

Topological Properties
Globularity: 0.0398015	Sterimol/B1: 2.42499	Sterimol/B2: 3.13242	Sterimol/B3: 3.52632
Sterimol/B4: 9.77783	Sterimol/L: 15.6498

Surface and Volume Properties
Accessible surface: 571.971	Positive charged surface: 346.989	Negative charged surface: 213.985	Volume: 316.25
Hydrophobic surface: 524.068	Hydrophilic surface: 47.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.