MMsINC Database Search


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MMsINC code: MMs02610926

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1ccccc1-c1nc(nc(NCC(OC)OC)c1)-c1ccccc1

InChI:

InChI=1/C20H20FN3O2/c1-25-19(26-2)13-22-18-12-17(15-10-6-7-11-16(15)21)23-20(24-18)14-8-4-3-5-9-14/h3-12,19H,13H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3845 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -5.93729	SlogP: 3.9805	Reactive groups: 0

Topological Properties
Globularity: 0.040104	Sterimol/B1: 2.43665	Sterimol/B2: 5.53395	Sterimol/B3: 6.7393
Sterimol/B4: 7.90546	Sterimol/L: 15.0801

Surface and Volume Properties
Accessible surface: 629.42	Positive charged surface: 413.508	Negative charged surface: 205.824	Volume: 339.5
Hydrophobic surface: 559.611	Hydrophilic surface: 69.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.