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MMsINC code: MMs01688520

Type: Ionized
Formula: C₂₁H₂₃FN₃O₄+

SMILES:

Fc1ccccc1C(=O)NCC(=O)N1CC[NH+](CC1)Cc1cc2OCOc2cc1

InChI:

InChI=1/C21H22FN3O4/c22-17-4-2-1-3-16(17)21(27)23-12-20(26)25-9-7-24(8-10-25)13-15-5-6-18-19(11-15)29-14-28-18/h1-6,11H,7-10,12-14H2,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4346 kcal/mol

Physical Properties
Molecular Weight: 400.43 g/mol	logS: -3.63791	SlogP: 0.4779	Reactive groups: 0

Topological Properties
Globularity: 0.0411059	Sterimol/B1: 3.62776	Sterimol/B2: 4.1938	Sterimol/B3: 4.29513
Sterimol/B4: 5.1135	Sterimol/L: 21.9204

Surface and Volume Properties
Accessible surface: 671.999	Positive charged surface: 451.963	Negative charged surface: 220.035	Volume: 372.5
Hydrophobic surface: 519.145	Hydrophilic surface: 152.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01688519
ENAMINE-ZINC06638784