MMsINC Database Search


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MMsINC code: MMs02610841

Type: Neutral
Formula: C₂₀H₁₉FN₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(N2CCCCC2)c1)-c1ncccc1

InChI:

InChI=1/C20H19FN4/c21-16-9-7-15(8-10-16)18-14-19(25-12-4-1-5-13-25)24-20(23-18)17-6-2-3-11-22-17/h2-3,6-11,14H,1,4-5,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.185 kcal/mol

Physical Properties
Molecular Weight: 334.398 g/mol	logS: -5.36704	SlogP: 4.335	Reactive groups: 0

Topological Properties
Globularity: 0.0292774	Sterimol/B1: 2.89919	Sterimol/B2: 3.36748	Sterimol/B3: 3.43262
Sterimol/B4: 11.1837	Sterimol/L: 14.8887

Surface and Volume Properties
Accessible surface: 589.036	Positive charged surface: 376.627	Negative charged surface: 206.874	Volume: 325
Hydrophobic surface: 536.757	Hydrophilic surface: 52.279

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

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Ions/Tautomers related molecules: no related molecules available.