MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00915691

Type: Ionized
Formula: C₂₂H₂₁FN₃O₃-

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)Cc2c3c(n(C)c2C(=O)[O-])cccc3)cc1

InChI:

InChI=1/C22H22FN3O3/c1-24-19-5-3-2-4-17(19)18(21(24)22(28)29)14-20(27)26-12-10-25(11-13-26)16-8-6-15(23)7-9-16/h2-9H,10-14H2,1H3,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6498 kcal/mol

Physical Properties
Molecular Weight: 394.426 g/mol	logS: -4.21874	SlogP: 1.93137	Reactive groups: 0

Topological Properties
Globularity: 0.0726354	Sterimol/B1: 2.56037	Sterimol/B2: 3.17768	Sterimol/B3: 4.41707
Sterimol/B4: 7.54465	Sterimol/L: 19.1925

Surface and Volume Properties
Accessible surface: 630.052	Positive charged surface: 391.823	Negative charged surface: 233.786	Volume: 365.125
Hydrophobic surface: 537.957	Hydrophilic surface: 92.095

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

MMs00915690
CHEMDIV-ZINC03660306