MMsINC Database Search


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MMsINC code: MMs00947470

Type: Neutral
Formula: C₂₂H₂₆F₃N₃O

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccc(OC)cc1)N1CC2(CC(CC1C2)(C)C)C

InChI:

InChI=1/C22H26F3N3O/c1-20(2)10-15-11-21(3,12-20)13-28(15)19-26-17(9-18(27-19)22(23,24)25)14-5-7-16(29-4)8-6-14/h5-9,15H,10-13H2,1-4H3/t15-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.303 kcal/mol

Physical Properties
Molecular Weight: 405.464 g/mol	logS: -6.88522	SlogP: 5.8875	Reactive groups: 0

Topological Properties
Globularity: 0.116048	Sterimol/B1: 2.40197	Sterimol/B2: 4.63851	Sterimol/B3: 6.14051
Sterimol/B4: 6.41718	Sterimol/L: 17.5491

Surface and Volume Properties
Accessible surface: 626.71	Positive charged surface: 383.572	Negative charged surface: 238.695	Volume: 375.75
Hydrophobic surface: 446.637	Hydrophilic surface: 180.073

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.