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MMsINC code: MMs01697243

Type: Neutral
Formula: C₁₈H₁₉FN₃O₃+

SMILES:

Fc1ccc(NC(=O)COC(=O)c2ccc[nH+]c2N2CCCC2)cc1

InChI:

InChI=1/C18H18FN3O3/c19-13-5-7-14(8-6-13)21-16(23)12-25-18(24)15-4-3-9-20-17(15)22-10-1-2-11-22/h3-9H,1-2,10-12H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6242 kcal/mol

Physical Properties
Molecular Weight: 344.366 g/mol	logS: -3.56654	SlogP: 2.0355	Reactive groups: 0

Topological Properties
Globularity: 0.057214	Sterimol/B1: 2.57041	Sterimol/B2: 3.70024	Sterimol/B3: 3.89043
Sterimol/B4: 8.66091	Sterimol/L: 17.3217

Surface and Volume Properties
Accessible surface: 609.449	Positive charged surface: 404.163	Negative charged surface: 205.285	Volume: 320.625
Hydrophobic surface: 475.345	Hydrophilic surface: 134.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs01697244
ENAMINE-ZINC06787353