MMsINC Database Search


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MMsINC code: MMs03625538

Type: Neutral
Formula: C₂₂H₂₀FN₂O₂+

SMILES:

Fc1ccc(OCC[n+]2c3c([nH]c2C(O)c2ccccc2)cccc3)cc1

InChI:

InChI=1/C22H19FN2O2/c23-17-10-12-18(13-11-17)27-15-14-25-20-9-5-4-8-19(20)24-22(25)21(26)16-6-2-1-3-7-16/h1-13,21,26H,14-15H2/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.852 kcal/mol

Physical Properties
Molecular Weight: 363.412 g/mol	logS: -5.18464	SlogP: 4.1171	Reactive groups: 0

Topological Properties
Globularity: 0.132501	Sterimol/B1: 2.10195	Sterimol/B2: 2.76627	Sterimol/B3: 5.20511
Sterimol/B4: 10.6499	Sterimol/L: 16.24

Surface and Volume Properties
Accessible surface: 624.502	Positive charged surface: 341.945	Negative charged surface: 282.557	Volume: 347.125
Hydrophobic surface: 541.13	Hydrophilic surface: 83.372

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.