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MMsINC code: MMs01160433

Type: Ionized
Formula: C₂₃H₂₇FN₃O+

SMILES:

Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCC[NH+](C)C)-c1cc(ccc1)C

InChI:

InChI=1/C23H26FN3O/c1-16-6-5-7-20(14-16)27-17(2)21(23(28)25-12-13-26(3)4)15-22(27)18-8-10-19(24)11-9-18/h5-11,14-15H,12-13H2,1-4H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.242 kcal/mol

Physical Properties
Molecular Weight: 380.487 g/mol	logS: -5.04307	SlogP: 2.77454	Reactive groups: 0

Topological Properties
Globularity: 0.0686309	Sterimol/B1: 2.11685	Sterimol/B2: 2.85654	Sterimol/B3: 4.46032
Sterimol/B4: 10.5599	Sterimol/L: 17.5679

Surface and Volume Properties
Accessible surface: 690.142	Positive charged surface: 479.033	Negative charged surface: 211.109	Volume: 392.125
Hydrophobic surface: 589.523	Hydrophilic surface: 100.619

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01160432
COMGENEX-ZINC04781879