MMsINC Database Search


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MMsINC code: MMs00201223

Type: Neutral
Formula: C₂₂H₂₀F₃N₃O

SMILES:

FC(F)(F)c1nn(c2c1CCC2)CC(=O)N(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20F3N3O/c23-22(24,25)21-18-12-7-13-19(18)28(26-21)15-20(29)27(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.83 kcal/mol

Physical Properties
Molecular Weight: 399.416 g/mol	logS: -5.15633	SlogP: 5.46824	Reactive groups: 0

Topological Properties
Globularity: 0.183966	Sterimol/B1: 2.41841	Sterimol/B2: 4.46588	Sterimol/B3: 4.77595
Sterimol/B4: 9.74345	Sterimol/L: 14.5339

Surface and Volume Properties
Accessible surface: 640.298	Positive charged surface: 358.843	Negative charged surface: 281.454	Volume: 363.75
Hydrophobic surface: 497.158	Hydrophilic surface: 143.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.