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MMsINC code: MMs00818421

Type: Ionized
Formula: C₂₃H₂₄F₃N₂O+

SMILES:

FC(F)(F)c1cc(N2CC[NH+](CC2)Cc2c3c(cccc3)c(OC)cc2)ccc1

InChI:

InChI=1/C23H23F3N2O/c1-29-22-10-9-17(20-7-2-3-8-21(20)22)16-27-11-13-28(14-12-27)19-6-4-5-18(15-19)23(24,25)26/h2-10,15H,11-14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.309 kcal/mol

Physical Properties
Molecular Weight: 401.452 g/mol	logS: -6.08734	SlogP: 4.3502	Reactive groups: 0

Topological Properties
Globularity: 0.068384	Sterimol/B1: 2.21686	Sterimol/B2: 2.86685	Sterimol/B3: 4.84243
Sterimol/B4: 8.32509	Sterimol/L: 18.0928

Surface and Volume Properties
Accessible surface: 654.952	Positive charged surface: 402.571	Negative charged surface: 244.747	Volume: 381
Hydrophobic surface: 527.176	Hydrophilic surface: 127.776

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

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Parent related molecule:

MMs00818420
CHEMBRIDGE-ZINC04981101