MMsINC Database Search


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MMsINC code: MMs02032855

Type: Ionized
Formula: C₁₈H₂₀FN₂O₃+

SMILES:

Fc1ccc(N2CC[NH+](CC2)CC(=O)c2ccc(O)cc2O)cc1

InChI:

InChI=1/C18H19FN2O3/c19-13-1-3-14(4-2-13)21-9-7-20(8-10-21)12-18(24)16-6-5-15(22)11-17(16)23/h1-6,11,22-23H,7-10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1933 kcal/mol

Physical Properties
Molecular Weight: 331.367 g/mol	logS: -3.00496	SlogP: 0.8247	Reactive groups: 0

Topological Properties
Globularity: 0.0648681	Sterimol/B1: 2.62702	Sterimol/B2: 3.30387	Sterimol/B3: 4.64139
Sterimol/B4: 5.38144	Sterimol/L: 19.1438

Surface and Volume Properties
Accessible surface: 573.911	Positive charged surface: 366.394	Negative charged surface: 207.517	Volume: 312
Hydrophobic surface: 440.366	Hydrophilic surface: 133.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02032854
IFLAB-ZINC04271624