MMsINC Database Search


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MMsINC code: MMs01601309

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NC(=O)NCCC)=O)c1C

InChI:

InChI=1/C17H19N3O5/c1-3-9-18-17(23)19-13(21)10-24-16(22)14-11(2)25-20-15(14)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H2,18,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9373 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -4.05161	SlogP: 2.04262	Reactive groups: 0

Topological Properties
Globularity: 0.0302647	Sterimol/B1: 2.604	Sterimol/B2: 4.26682	Sterimol/B3: 5.7579
Sterimol/B4: 6.79317	Sterimol/L: 18.8062

Surface and Volume Properties
Accessible surface: 629.843	Positive charged surface: 372.149	Negative charged surface: 257.694	Volume: 320.75
Hydrophobic surface: 442.696	Hydrophilic surface: 187.147

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.