MMsINC Database Search


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MMsINC code: MMs01838028

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O=C1N(CC=C)C(=O)NC(=O)C1C(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/h4,6-9,14,19H,1,3,5,10H2,2H3,(H,20,22,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0301 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -3.53603	SlogP: 1.6695	Reactive groups: 1

Topological Properties
Globularity: 0.050369	Sterimol/B1: 3.54879	Sterimol/B2: 4.37255	Sterimol/B3: 4.43152
Sterimol/B4: 4.92471	Sterimol/L: 19.9392

Surface and Volume Properties
Accessible surface: 625.962	Positive charged surface: 368.68	Negative charged surface: 257.282	Volume: 326.375
Hydrophobic surface: 347.716	Hydrophilic surface: 278.246

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.