MMsINC Database Search


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MMsINC code: MMs01239385

Type: Ionized
Formula: C₂₃H₂₄F₃N₂O+

SMILES:

FC(F)(F)c1cc(N2CC[NH+](CC2)CCOc2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C23H23F3N2O/c24-23(25,26)19-7-4-8-20(17-19)28-13-11-27(12-14-28)15-16-29-22-10-3-6-18-5-1-2-9-21(18)22/h1-10,17H,11-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.783 kcal/mol

Physical Properties
Molecular Weight: 401.452 g/mol	logS: -6.11378	SlogP: 3.954	Reactive groups: 0

Topological Properties
Globularity: 0.0826494	Sterimol/B1: 2.42767	Sterimol/B2: 4.0644	Sterimol/B3: 4.83231
Sterimol/B4: 7.32156	Sterimol/L: 19.2171

Surface and Volume Properties
Accessible surface: 674.709	Positive charged surface: 384.674	Negative charged surface: 278.408	Volume: 378.625
Hydrophobic surface: 546.825	Hydrophilic surface: 127.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01239384
ENAMINE-ZINC01245795