MMsINC Database Search


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MMsINC code: MMs01913310

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

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

InChI:

InChI=1/C18H19N3O5/c1-4-10-21-16(23)14(15(22)20-18(21)25)11(3)19-13-8-6-12(7-9-13)17(24)26-5-2/h4,6-9,19H,1,5,10H2,2-3H3,(H,20,22,25)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4513 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -3.80609	SlogP: 1.8136	Reactive groups: 0

Topological Properties
Globularity: 0.0646241	Sterimol/B1: 2.07035	Sterimol/B2: 3.5331	Sterimol/B3: 4.85725
Sterimol/B4: 7.45159	Sterimol/L: 18.6507

Surface and Volume Properties
Accessible surface: 617.503	Positive charged surface: 385.652	Negative charged surface: 231.852	Volume: 326.625
Hydrophobic surface: 368.89	Hydrophilic surface: 248.613

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.