MMsINC Database Search


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MMsINC code: MMs01474510

Type: Neutral
Formula: C₁₉H₂₃N₃O₅

SMILES:

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

InChI:

InChI=1/C19H23N3O5/c1-12(2)9-10-20-19(25)21-15(23)11-26-18(24)16-13(3)27-22-17(16)14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3,(H2,20,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8318 kcal/mol

Physical Properties
Molecular Weight: 373.409 g/mol	logS: -5.08205	SlogP: 2.67872	Reactive groups: 0

Topological Properties
Globularity: 0.0276813	Sterimol/B1: 2.20577	Sterimol/B2: 3.15337	Sterimol/B3: 3.88242
Sterimol/B4: 10.3522	Sterimol/L: 20.0154

Surface and Volume Properties
Accessible surface: 687.026	Positive charged surface: 410.548	Negative charged surface: 276.478	Volume: 354.25
Hydrophobic surface: 480.821	Hydrophilic surface: 206.205

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.