MMsINC Database Search


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MMsINC code: MMs00781565

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(C)c(NC(=O)COc2ccccc2)cc1

InChI:

InChI=1/C21H17N3O3/c1-14-12-15(21-24-20-18(27-21)8-5-11-22-20)9-10-17(14)23-19(25)13-26-16-6-3-2-4-7-16/h2-12H,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.457 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -7.35931	SlogP: 4.21572	Reactive groups: 0

Topological Properties
Globularity: 0.00582195	Sterimol/B1: 2.02311	Sterimol/B2: 2.32239	Sterimol/B3: 2.88141
Sterimol/B4: 7.73559	Sterimol/L: 22.1984

Surface and Volume Properties
Accessible surface: 636.3	Positive charged surface: 387.665	Negative charged surface: 248.635	Volume: 339.875
Hydrophobic surface: 532.501	Hydrophilic surface: 103.799

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.