MMsINC Database Search


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MMsINC code: MMs01390563

Type: Neutral
Formula: C₁₆H₁₉N₃O₅

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(CC(=O)NC(COC)C)C1=O

InChI:

InChI=1/C16H19N3O5/c1-11(10-24-2)17-13(20)9-19-15(22)14(21)18(16(19)23)8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1515 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -2.72613	SlogP: 0.3949	Reactive groups: 0

Topological Properties
Globularity: 0.0624576	Sterimol/B1: 2.14113	Sterimol/B2: 4.39287	Sterimol/B3: 5.0438
Sterimol/B4: 5.50104	Sterimol/L: 18.227

Surface and Volume Properties
Accessible surface: 599.419	Positive charged surface: 399.473	Negative charged surface: 199.946	Volume: 309
Hydrophobic surface: 418.758	Hydrophilic surface: 180.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.