MMsINC Database Search


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MMsINC code: MMs00946221

Type: Neutral
Formula: C₂₃H₂₃F₃N₄O₂

SMILES:

FC(F)(F)c1nc(nc(c1)-c1cc(OC)ccc1)N1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C23H23F3N4O2/c1-31-17-7-5-6-16(14-17)18-15-21(23(24,25)26)28-22(27-18)30-12-10-29(11-13-30)19-8-3-4-9-20(19)32-2/h3-9,14-15H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=214.206 kcal/mol

Physical Properties
Molecular Weight: 444.457 g/mol	logS: -6.39289	SlogP: 4.8177	Reactive groups: 0

Topological Properties
Globularity: 0.0636915	Sterimol/B1: 2.54897	Sterimol/B2: 4.26093	Sterimol/B3: 4.72705
Sterimol/B4: 10.696	Sterimol/L: 18.2596

Surface and Volume Properties
Accessible surface: 716.547	Positive charged surface: 455.919	Negative charged surface: 255.093	Volume: 396.125
Hydrophobic surface: 552.555	Hydrophilic surface: 163.992

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.