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MMsINC code: MMs01159823

Type: Ionized
Formula: C₂₄H₂₇FN₃O₂+

SMILES:

Fc1ccccc1-n1c(cc(C(=O)NCC[NH+]2CCOCC2)c1C)-c1ccccc1

InChI:

InChI=1/C24H26FN3O2/c1-18-20(24(29)26-11-12-27-13-15-30-16-14-27)17-23(19-7-3-2-4-8-19)28(18)22-10-6-5-9-21(22)25/h2-10,17H,11-16H2,1H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.681 kcal/mol

Physical Properties
Molecular Weight: 408.497 g/mol	logS: -4.86063	SlogP: 2.23672	Reactive groups: 0

Topological Properties
Globularity: 0.049925	Sterimol/B1: 2.54007	Sterimol/B2: 2.94109	Sterimol/B3: 4.29533
Sterimol/B4: 8.79558	Sterimol/L: 18.714

Surface and Volume Properties
Accessible surface: 698.621	Positive charged surface: 480.657	Negative charged surface: 217.965	Volume: 406.25
Hydrophobic surface: 618.969	Hydrophilic surface: 79.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01159822
COMGENEX-ZINC04780955