MMsINC Database Search


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MMsINC code: MMs02556597

Type: Neutral
Formula: C₂₃H₂₃F₃N₄O₃

SMILES:

FC(F)(F)c1nc(N2CCN(CC2)c2ccccc2OC)c2cc(ccc2n1)C(OCC)=O

InChI:

InChI=1/C23H23F3N4O3/c1-3-33-21(31)15-8-9-17-16(14-15)20(28-22(27-17)23(24,25)26)30-12-10-29(11-13-30)18-6-4-5-7-19(18)32-2/h4-9,14H,3,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=237.992 kcal/mol

Physical Properties
Molecular Weight: 460.456 g/mol	logS: -5.89137	SlogP: 4.472	Reactive groups: 0

Topological Properties
Globularity: 0.0326148	Sterimol/B1: 2.96938	Sterimol/B2: 3.52963	Sterimol/B3: 3.63209
Sterimol/B4: 10.8515	Sterimol/L: 18.6432

Surface and Volume Properties
Accessible surface: 737.991	Positive charged surface: 469.104	Negative charged surface: 265.454	Volume: 407
Hydrophobic surface: 516.054	Hydrophilic surface: 221.937

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.