MMsINC Database Search


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MMsINC code: MMs02614190

Type: Neutral
Formula: C₂₂H₂₁F₃N₄O

SMILES:

FC(F)(F)Oc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(N2CCCCC2)c1)C

InChI:

InChI=1/C22H21F3N4O/c1-15-27-20(12-21(28-15)29-9-3-2-4-10-29)18-11-17(13-26-14-18)16-5-7-19(8-6-16)30-22(23,24)25/h5-8,11-14H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.13 kcal/mol

Physical Properties
Molecular Weight: 414.431 g/mol	logS: -6.0256	SlogP: 5.82282	Reactive groups: 0

Topological Properties
Globularity: 0.0143061	Sterimol/B1: 1.97898	Sterimol/B2: 3.03605	Sterimol/B3: 3.15402
Sterimol/B4: 8.66952	Sterimol/L: 20.8194

Surface and Volume Properties
Accessible surface: 672.252	Positive charged surface: 392.508	Negative charged surface: 263.531	Volume: 370.875
Hydrophobic surface: 496.07	Hydrophilic surface: 176.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.