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MMsINC code: MMs00349797

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(CC)c1cc(ccc1)C(=O)C=1C(N(CCOC)C(=O)C=1O)c1cccnc1

InChI:

InChI=1/C21H22N2O5/c1-3-28-16-8-4-6-14(12-16)19(24)17-18(15-7-5-9-22-13-15)23(10-11-27-2)21(26)20(17)25/h4-9,12-13,18,25H,3,10-11H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4162 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -3.12469	SlogP: 2.8005	Reactive groups: 1

Topological Properties
Globularity: 0.16513	Sterimol/B1: 4.44032	Sterimol/B2: 5.79902	Sterimol/B3: 6.00779
Sterimol/B4: 6.27813	Sterimol/L: 16.3817

Surface and Volume Properties
Accessible surface: 648.238	Positive charged surface: 448.321	Negative charged surface: 199.917	Volume: 364.75
Hydrophobic surface: 495.166	Hydrophilic surface: 153.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00349798
ASINEX-ZINC04537054