MMsINC Database Search


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MMsINC code: MMs01440037

Type: Neutral
Formula: C₂₀H₁₇N₃O₆

SMILES:

O=C1N(CC(OCC(=O)Nc2ccc(NC(=O)C)cc2)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C20H17N3O6/c1-12(24)21-13-6-8-14(9-7-13)22-17(25)11-29-18(26)10-23-19(27)15-4-2-3-5-16(15)20(23)28/h2-9H,10-11H2,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9181 kcal/mol

Physical Properties
Molecular Weight: 395.371 g/mol	logS: -4.54878	SlogP: 1.4229	Reactive groups: 1

Topological Properties
Globularity: 0.025413	Sterimol/B1: 2.86071	Sterimol/B2: 3.49488	Sterimol/B3: 4.22714
Sterimol/B4: 4.25065	Sterimol/L: 23.2535

Surface and Volume Properties
Accessible surface: 673.792	Positive charged surface: 393.804	Negative charged surface: 279.987	Volume: 348.25
Hydrophobic surface: 455.066	Hydrophilic surface: 218.726

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.