MMsINC Database Search


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MMsINC code: MMs03010852

Type: Neutral
Formula: C₂₀H₁₉N₃O₅

SMILES:

O(C(=O)c1ccccc1NC(=O)COC(=O)Cn1c2c(nc1)cccc2)CC

InChI:

InChI=1/C20H19N3O5/c1-2-27-20(26)14-7-3-4-8-15(14)22-18(24)12-28-19(25)11-23-13-21-16-9-5-6-10-17(16)23/h3-10,13H,2,11-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5322 kcal/mol

Physical Properties
Molecular Weight: 381.388 g/mol	logS: -4.81213	SlogP: 2.6613	Reactive groups: 1

Topological Properties
Globularity: 0.0423595	Sterimol/B1: 2.56672	Sterimol/B2: 3.89188	Sterimol/B3: 4.52687
Sterimol/B4: 9.18048	Sterimol/L: 19.6853

Surface and Volume Properties
Accessible surface: 674.254	Positive charged surface: 433.215	Negative charged surface: 241.039	Volume: 352
Hydrophobic surface: 525.905	Hydrophilic surface: 148.349

Pharmacophoric Properties
Hydrogen bond donors: 1	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.