MMsINC Database Search


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MMsINC code: MMs00923320

Type: Neutral
Formula: C₂₂H₂₁F₃N₄O

SMILES:

FC(F)(F)c1nc(nc(c1)-c1cc(OC)ccc1)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C22H21F3N4O/c1-30-18-9-5-6-16(14-18)19-15-20(22(23,24)25)27-21(26-19)29-12-10-28(11-13-29)17-7-3-2-4-8-17/h2-9,14-15H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.178 kcal/mol

Physical Properties
Molecular Weight: 414.431 g/mol	logS: -6.34251	SlogP: 4.8091	Reactive groups: 0

Topological Properties
Globularity: 0.0315259	Sterimol/B1: 2.53245	Sterimol/B2: 2.77998	Sterimol/B3: 3.87243
Sterimol/B4: 10.8264	Sterimol/L: 18.3883

Surface and Volume Properties
Accessible surface: 675.188	Positive charged surface: 395.048	Negative charged surface: 274.176	Volume: 372.75
Hydrophobic surface: 513.738	Hydrophilic surface: 161.45

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.