MMsINC Database Search


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MMsINC code: MMs02712326

Type: Neutral
Formula: C₁₇H₁₉F₂N₃O

SMILES:

Fc1cc(F)ccc1NC(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C17H19F2N3O/c1-3-22(4-2)14-8-6-13(7-9-14)20-17(23)21-16-10-5-12(18)11-15(16)19/h5-11H,3-4H2,1-2H3,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6925 kcal/mol

Physical Properties
Molecular Weight: 319.355 g/mol	logS: -4.42384	SlogP: 4.455	Reactive groups: 0

Topological Properties
Globularity: 0.030311	Sterimol/B1: 2.77439	Sterimol/B2: 2.84636	Sterimol/B3: 3.2928
Sterimol/B4: 6.56991	Sterimol/L: 17.3439

Surface and Volume Properties
Accessible surface: 570.031	Positive charged surface: 345.842	Negative charged surface: 224.19	Volume: 299.25
Hydrophobic surface: 453.074	Hydrophilic surface: 116.957

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.