MMsINC Database Search


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MMsINC code: MMs00923916

Type: Neutral
Formula: C₂₂H₂₁F₃N₄O

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccccc1)N1CCN(CC1)c1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.813 kcal/mol

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

Topological Properties
Globularity: 0.0720013	Sterimol/B1: 2.3116	Sterimol/B2: 5.15137	Sterimol/B3: 6.51905
Sterimol/B4: 6.55657	Sterimol/L: 18.5487

Surface and Volume Properties
Accessible surface: 675.424	Positive charged surface: 397.239	Negative charged surface: 273.098	Volume: 371.75
Hydrophobic surface: 519.12	Hydrophilic surface: 156.304

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.