MMsINC Database Search


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MMsINC code: MMs00306082

Type: Ionized
Formula: C₂₂H₂₄FN₂O₃+

SMILES:

Fc1ccccc1C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23FN2O3/c1-14-8-10-15(11-9-14)20(26)18-19(16-6-4-5-7-17(16)23)25(13-12-24(2)3)22(28)21(18)27/h4-11,19,27H,12-13H2,1-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3297 kcal/mol

Physical Properties
Molecular Weight: 383.443 g/mol	logS: -4.505	SlogP: 1.95242	Reactive groups: 1

Topological Properties
Globularity: 0.231531	Sterimol/B1: 2.51878	Sterimol/B2: 3.97693	Sterimol/B3: 7.04488
Sterimol/B4: 9.22757	Sterimol/L: 16.0256

Surface and Volume Properties
Accessible surface: 647.876	Positive charged surface: 432.093	Negative charged surface: 215.783	Volume: 373.875
Hydrophobic surface: 484.571	Hydrophilic surface: 163.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00306077
ASINEX-ZINC04125920