MMsINC Database Search


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MMsINC code: MMs00933554

Type: Neutral
Formula: C₂₁H₂₂FN₃O₄

SMILES:

Fc1ccc(cc1)C1=NC(N(CC(=O)Nc2ccc(OC)cc2OC)C1=O)(C)C

InChI:

InChI=1/C21H22FN3O4/c1-21(2)24-19(13-5-7-14(22)8-6-13)20(27)25(21)12-18(26)23-16-10-9-15(28-3)11-17(16)29-4/h5-11H,12H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.126 kcal/mol

Physical Properties
Molecular Weight: 399.422 g/mol	logS: -5.10253	SlogP: 2.849	Reactive groups: 0

Topological Properties
Globularity: 0.0726253	Sterimol/B1: 2.44985	Sterimol/B2: 3.87796	Sterimol/B3: 5.77
Sterimol/B4: 6.99758	Sterimol/L: 17.8421

Surface and Volume Properties
Accessible surface: 677.128	Positive charged surface: 448.559	Negative charged surface: 228.569	Volume: 369.625
Hydrophobic surface: 558.936	Hydrophilic surface: 118.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.