MMsINC Database Search


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MMsINC code: MMs00117152

Type: Neutral
Formula: C₁₇H₁₈FN₂O₂+

SMILES:

Fc1ccc(OCC(O)Cn2c3c([n+](c2)C)cccc3)cc1

InChI:

InChI=1/C17H18FN2O2/c1-19-12-20(17-5-3-2-4-16(17)19)10-14(21)11-22-15-8-6-13(18)7-9-15/h2-9,12,14,21H,10-11H2,1H3/q+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3298 kcal/mol

Physical Properties
Molecular Weight: 301.341 g/mol	logS: -3.50537	SlogP: 2.6704	Reactive groups: 0

Topological Properties
Globularity: 0.0570582	Sterimol/B1: 2.3922	Sterimol/B2: 3.66079	Sterimol/B3: 3.9566
Sterimol/B4: 7.67687	Sterimol/L: 17.0913

Surface and Volume Properties
Accessible surface: 554.607	Positive charged surface: 365.033	Negative charged surface: 189.575	Volume: 288.625
Hydrophobic surface: 463.247	Hydrophilic surface: 91.36

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

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: no related molecules available.