MMsINC Database Search


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MMsINC code: MMs01042019

Type: Neutral
Formula: C₁₉H₁₉N₃O₅

SMILES:

O1N=C(N(CC(=O)Nc2ccccc2OCC)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H19N3O5/c1-3-26-16-7-5-4-6-15(16)20-17(23)12-22-18(21-27-19(22)24)13-8-10-14(25-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.557 kcal/mol

Physical Properties
Molecular Weight: 369.377 g/mol	logS: -4.98929	SlogP: 2.8464	Reactive groups: 0

Topological Properties
Globularity: 0.124622	Sterimol/B1: 2.46689	Sterimol/B2: 3.74153	Sterimol/B3: 5.94553
Sterimol/B4: 9.30052	Sterimol/L: 14.504

Surface and Volume Properties
Accessible surface: 636.376	Positive charged surface: 395.835	Negative charged surface: 240.54	Volume: 335.5
Hydrophobic surface: 483.451	Hydrophilic surface: 152.925

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.