MMsINC Database Search


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MMsINC code: MMs01275628

Type: Neutral
Formula: C₂₀H₁₇N₃O₆

SMILES:

O=C1N(CCC(OCC(=O)Nc2ccc(cc2)C(=O)N)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C20H17N3O6/c21-18(26)12-5-7-13(8-6-12)22-16(24)11-29-17(25)9-10-23-19(27)14-3-1-2-4-15(14)20(23)28/h1-8H,9-11H2,(H2,21,26)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.839 kcal/mol

Physical Properties
Molecular Weight: 395.371 g/mol	logS: -4.47337	SlogP: 0.9535	Reactive groups: 1

Topological Properties
Globularity: 0.0269213	Sterimol/B1: 2.82892	Sterimol/B2: 3.84855	Sterimol/B3: 4.3274
Sterimol/B4: 6.29789	Sterimol/L: 22.0643

Surface and Volume Properties
Accessible surface: 672.484	Positive charged surface: 387.818	Negative charged surface: 284.666	Volume: 348.75
Hydrophobic surface: 403.818	Hydrophilic surface: 268.666

Pharmacophoric Properties
Hydrogen bond donors: 2	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.