MMsINC Database Search


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MMsINC code: MMs01860263

Type: Neutral
Formula: C₂₀H₁₉F₂N₃O

SMILES:

Fc1ccc(N2CCN(CC2)CC(=O)c2c3cc(F)ccc3[nH]c2)cc1

InChI:

InChI=1/C20H19F2N3O/c21-14-1-4-16(5-2-14)25-9-7-24(8-10-25)13-20(26)18-12-23-19-6-3-15(22)11-17(18)19/h1-6,11-12,23H,7-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.833 kcal/mol

Physical Properties
Molecular Weight: 355.388 g/mol	logS: -4.33813	SlogP: 3.451	Reactive groups: 0

Topological Properties
Globularity: 0.0346374	Sterimol/B1: 2.30613	Sterimol/B2: 3.99554	Sterimol/B3: 4.42402
Sterimol/B4: 5.31715	Sterimol/L: 19.0658

Surface and Volume Properties
Accessible surface: 595.306	Positive charged surface: 350.031	Negative charged surface: 239.306	Volume: 325
Hydrophobic surface: 513.661	Hydrophilic surface: 81.645

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