MMsINC Database Search


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MMsINC code: MMs03846653

Type: Neutral
Formula: C₂₀H₁₉N₃O₅

SMILES:

O\1c2c(C=C(C(=O)N)/C/1=N\c1ccc(cc1)C(OCC)=O)c(cnc2C)CO

InChI:

InChI=1/C20H19N3O5/c1-3-27-20(26)12-4-6-14(7-5-12)23-19-16(18(21)25)8-15-13(10-24)9-22-11(2)17(15)28-19/h4-9,24H,3,10H2,1-2H3,(H2,21,25)/b23-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.288 kcal/mol

Physical Properties
Molecular Weight: 381.388 g/mol	logS: -4.51299	SlogP: 2.31672	Reactive groups: 0

Topological Properties
Globularity: 0.0407311	Sterimol/B1: 3.44373	Sterimol/B2: 3.74279	Sterimol/B3: 5.11351
Sterimol/B4: 5.41733	Sterimol/L: 18.5865

Surface and Volume Properties
Accessible surface: 627.269	Positive charged surface: 438.983	Negative charged surface: 188.286	Volume: 345.25
Hydrophobic surface: 406.471	Hydrophilic surface: 220.798

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.