MMsINC Database Search


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MMsINC code: MMs00644572

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O₂

SMILES:

FC(F)(F)c1cc(N2CCN(CC2)C(=O)Nc2ccc(OC)cc2)ccc1

InChI:

InChI=1/C19H20F3N3O2/c1-27-17-7-5-15(6-8-17)23-18(26)25-11-9-24(10-12-25)16-4-2-3-14(13-16)19(20,21)22/h2-8,13H,9-12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.43 kcal/mol

Physical Properties
Molecular Weight: 379.382 g/mol	logS: -4.29972	SlogP: 4.3796	Reactive groups: 0

Topological Properties
Globularity: 0.0445458	Sterimol/B1: 2.44305	Sterimol/B2: 3.48228	Sterimol/B3: 4.9058
Sterimol/B4: 4.93184	Sterimol/L: 20.0795

Surface and Volume Properties
Accessible surface: 620.385	Positive charged surface: 373.074	Negative charged surface: 247.311	Volume: 335.625
Hydrophobic surface: 459.042	Hydrophilic surface: 161.343

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.