MMsINC Database Search


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MMsINC code: MMs02610958

Type: Neutral
Formula: C₂₀H₁₉FN₄

SMILES:

Fc1ccccc1-c1nc(nc(N2CCCCC2)c1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.55 kcal/mol

Physical Properties
Molecular Weight: 334.398 g/mol	logS: -5.39824	SlogP: 4.335	Reactive groups: 0

Topological Properties
Globularity: 0.0294554	Sterimol/B1: 2.54211	Sterimol/B2: 3.02112	Sterimol/B3: 3.24399
Sterimol/B4: 12.1055	Sterimol/L: 14.8829

Surface and Volume Properties
Accessible surface: 577.559	Positive charged surface: 383.526	Negative charged surface: 182.961	Volume: 325.75
Hydrophobic surface: 526.501	Hydrophilic surface: 51.058

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.