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MMsINC code: MMs00243106

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O1c2c(C=C(C(=O)Nc3ccc(cc3)CN3CCOCC3)C1=O)cccc2

InChI:

InChI=1/C21H20N2O4/c24-20(18-13-16-3-1-2-4-19(16)27-21(18)25)22-17-7-5-15(6-8-17)14-23-9-11-26-12-10-23/h1-8,13H,9-12,14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.249 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.93995	SlogP: 2.7263	Reactive groups: 0

Topological Properties
Globularity: 0.0264011	Sterimol/B1: 3.01755	Sterimol/B2: 3.43266	Sterimol/B3: 3.69627
Sterimol/B4: 5.14104	Sterimol/L: 20.7521

Surface and Volume Properties
Accessible surface: 624.822	Positive charged surface: 411.747	Negative charged surface: 213.075	Volume: 341.875
Hydrophobic surface: 514.835	Hydrophilic surface: 109.987

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

MMs00243107
ASINEX-ZINC01351592