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MMsINC code: MMs03782102

Type: Ionized
Formula: C₁₄H₂₁FN₃O₅+

SMILES:

FC1CC(OC1CO)N1C=C(C[NH+]2CCOCC2)C(=O)NC1=O

InChI:

InChI=1/C14H20FN3O5/c15-10-5-12(23-11(10)8-19)18-7-9(13(20)16-14(18)21)6-17-1-3-22-4-2-17/h7,10-12,19H,1-6,8H2,(H,16,20,21)/p+1/t10-,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5341 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -0.97676	SlogP: -1.7975	Reactive groups: 0

Topological Properties
Globularity: 0.0878701	Sterimol/B1: 3.03061	Sterimol/B2: 3.8001	Sterimol/B3: 4.33446
Sterimol/B4: 4.88459	Sterimol/L: 15.7399

Surface and Volume Properties
Accessible surface: 535.457	Positive charged surface: 400.264	Negative charged surface: 135.193	Volume: 290.5
Hydrophobic surface: 323.927	Hydrophilic surface: 211.53

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03782101
PUBCHEM-ZINC06524029