MMsINC Database Search


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MMsINC code: MMs02166460

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O

SMILES:

FC(F)(F)c1nc2c(cccc2)c(N2CCN(CC2)C(=O)C2CCC2)c1

InChI:

InChI=1/C19H20F3N3O/c20-19(21,22)17-12-16(14-6-1-2-7-15(14)23-17)24-8-10-25(11-9-24)18(26)13-4-3-5-13/h1-2,6-7,12-13H,3-5,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.3 kcal/mol

Physical Properties
Molecular Weight: 363.383 g/mol	logS: -4.1498	SlogP: 4.0138	Reactive groups: 0

Topological Properties
Globularity: 0.0741649	Sterimol/B1: 2.55412	Sterimol/B2: 3.44407	Sterimol/B3: 4.21524
Sterimol/B4: 8.53562	Sterimol/L: 16.458

Surface and Volume Properties
Accessible surface: 584.724	Positive charged surface: 219.29	Negative charged surface: 205.217	Volume: 323.875
Hydrophobic surface: 429.621	Hydrophilic surface: 155.103

Pharmacophoric Properties
Hydrogen bond donors: 0	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.