MMsINC Database Search


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MMsINC code: MMs01915784

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

O=C\1N(CC=C)C(=O)NC(=O)/C/1=C(/Nc1ccc(cc1)C(OCC)=O)\CC

InChI:

InChI=1/C19H21N3O5/c1-4-11-22-17(24)15(16(23)21-19(22)26)14(5-2)20-13-9-7-12(8-10-13)18(25)27-6-3/h4,7-10,20H,1,5-6,11H2,2-3H3,(H,21,23,26)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3634 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -4.00786	SlogP: 2.2037	Reactive groups: 0

Topological Properties
Globularity: 0.102353	Sterimol/B1: 2.28583	Sterimol/B2: 4.53623	Sterimol/B3: 4.85599
Sterimol/B4: 7.6928	Sterimol/L: 19.1005

Surface and Volume Properties
Accessible surface: 642.096	Positive charged surface: 411.395	Negative charged surface: 230.701	Volume: 347.375
Hydrophobic surface: 376.849	Hydrophilic surface: 265.247

Pharmacophoric Properties
Hydrogen bond donors: 2	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.