MMsINC Database Search


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MMsINC code: MMs01259123

Type: Neutral
Formula: C₂₃H₂₃F₃N₄

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1ccc(cc1)C1CCCCC1)n(nc2C)CCC#N

InChI:

InChI=1/C23H23F3N4/c1-15-21-19(23(24,25)26)14-20(28-22(21)30(29-15)13-5-12-27)18-10-8-17(9-11-18)16-6-3-2-4-7-16/h8-11,14,16H,2-7,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6616 kcal/mol

Physical Properties
Molecular Weight: 412.459 g/mol	logS: -8.51292	SlogP: 6.9648	Reactive groups: 0

Topological Properties
Globularity: 0.0371468	Sterimol/B1: 3.6183	Sterimol/B2: 3.74153	Sterimol/B3: 3.8355
Sterimol/B4: 9.8379	Sterimol/L: 18.4685

Surface and Volume Properties
Accessible surface: 669.402	Positive charged surface: 387.06	Negative charged surface: 272.555	Volume: 383.125
Hydrophobic surface: 479.178	Hydrophilic surface: 190.224

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.