MMsINC Database Search


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MMsINC code: MMs00060445

Type: Ionized
Formula: C₁₂H₁₆FN₂O₂+

SMILES:

Fc1ccc(NC(=O)C[NH+]2CCOCC2)cc1

InChI:

InChI=1/C12H15FN2O2/c13-10-1-3-11(4-2-10)14-12(16)9-15-5-7-17-8-6-15/h1-4H,5-9H2,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1552 kcal/mol

Physical Properties
Molecular Weight: 239.27 g/mol	logS: -2.04693	SlogP: -0.3207	Reactive groups: 0

Topological Properties
Globularity: 0.0587488	Sterimol/B1: 2.61084	Sterimol/B2: 2.92547	Sterimol/B3: 3.93257
Sterimol/B4: 4.58588	Sterimol/L: 15.2223

Surface and Volume Properties
Accessible surface: 459.498	Positive charged surface: 321.446	Negative charged surface: 138.052	Volume: 228.125
Hydrophobic surface: 387.328	Hydrophilic surface: 72.17

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

search links for this molecule:

Parent related molecule:

MMs00060444
ASINEX-ZINC00031553