MMsINC Database Search


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MMsINC code: MMs02526010

Type: Neutral
Formula: C₁₇H₁₉F₂N₃O

SMILES:

FC(F)c1nc(nc(c1)-c1ccc(cc1)C)NCC1OCCC1

InChI:

InChI=1/C17H19F2N3O/c1-11-4-6-12(7-5-11)14-9-15(16(18)19)22-17(21-14)20-10-13-3-2-8-23-13/h4-7,9,13,16H,2-3,8,10H2,1H3,(H,20,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1441 kcal/mol

Physical Properties
Molecular Weight: 319.355 g/mol	logS: -4.90465	SlogP: 4.07602	Reactive groups: 0

Topological Properties
Globularity: 0.0225767	Sterimol/B1: 2.67505	Sterimol/B2: 3.07012	Sterimol/B3: 3.22659
Sterimol/B4: 8.08765	Sterimol/L: 17.8854

Surface and Volume Properties
Accessible surface: 585.55	Positive charged surface: 370.758	Negative charged surface: 209.481	Volume: 297.75
Hydrophobic surface: 453.26	Hydrophilic surface: 132.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.