MMsINC Database Search


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MMsINC code: MMs01573214

Type: Neutral
Formula: C₂₀H₁₉N₃O₅

SMILES:

o1c(ccc1C)-c1nc2c(cccc2)c(c1)C(OC(C(=O)NC(=O)NC)C)=O

InChI:

InChI=1/C20H19N3O5/c1-11-8-9-17(27-11)16-10-14(13-6-4-5-7-15(13)22-16)19(25)28-12(2)18(24)23-20(26)21-3/h4-10,12H,1-3H3,(H2,21,23,24,26)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7887 kcal/mol

Physical Properties
Molecular Weight: 381.388 g/mol	logS: -5.35948	SlogP: 2.80412	Reactive groups: 0

Topological Properties
Globularity: 0.0448326	Sterimol/B1: 2.1872	Sterimol/B2: 3.77506	Sterimol/B3: 3.96623
Sterimol/B4: 12.4525	Sterimol/L: 17.4466

Surface and Volume Properties
Accessible surface: 677.592	Positive charged surface: 420.75	Negative charged surface: 251.306	Volume: 349.875
Hydrophobic surface: 505.979	Hydrophilic surface: 171.613

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.