MMsINC Database Search


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MMsINC code: MMs03009844

Type: Neutral
Formula: C₂₂H₂₀FN₃O₃

SMILES:

Fc1ccc(cc1)C(=O)N(C)c1ccc(OCC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C22H20FN3O3/c1-26(22(28)17-2-4-18(23)5-3-17)19-6-8-20(9-7-19)29-15-21(27)25-14-16-10-12-24-13-11-16/h2-13H,14-15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.988 kcal/mol

Physical Properties
Molecular Weight: 393.418 g/mol	logS: -4.27657	SlogP: 3.4589	Reactive groups: 0

Topological Properties
Globularity: 0.0212871	Sterimol/B1: 3.38123	Sterimol/B2: 3.43916	Sterimol/B3: 3.93457
Sterimol/B4: 6.6171	Sterimol/L: 22.0287

Surface and Volume Properties
Accessible surface: 674.641	Positive charged surface: 427.194	Negative charged surface: 247.447	Volume: 363.625
Hydrophobic surface: 570.374	Hydrophilic surface: 104.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.