MMsINC Database Search


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MMsINC code: MMs00563801

Type: Neutral
Formula: C₂₁H₁₉F₃N₄O

SMILES:

FC(F)(F)Oc1ccccc1-c1nc(N(C)C)c2CCN(c2n1)c1ccccc1

InChI:

InChI=1/C21H19F3N4O/c1-27(2)19-16-12-13-28(14-8-4-3-5-9-14)20(16)26-18(25-19)15-10-6-7-11-17(15)29-21(22,23)24/h3-11H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.711 kcal/mol

Physical Properties
Molecular Weight: 400.404 g/mol	logS: -6.6478	SlogP: 5.22227	Reactive groups: 0

Topological Properties
Globularity: 0.0413175	Sterimol/B1: 2.36654	Sterimol/B2: 2.45971	Sterimol/B3: 4.7877
Sterimol/B4: 9.73271	Sterimol/L: 15.4858

Surface and Volume Properties
Accessible surface: 609.561	Positive charged surface: 361.941	Negative charged surface: 242.469	Volume: 358.25
Hydrophobic surface: 489.627	Hydrophilic surface: 119.934

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.