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MMsINC code: MMs01969370

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(O)c2CNCCCN1CCOCC1

InChI:

InChI=1/C21H24N2O4/c24-19-7-6-16-15-4-1-2-5-17(15)21(25)27-20(16)18(19)14-22-8-3-9-23-10-12-26-13-11-23/h1-2,4-7,22,24H,3,8-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.009 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.46125	SlogP: 2.6701	Reactive groups: 0

Topological Properties
Globularity: 0.0449054	Sterimol/B1: 3.35702	Sterimol/B2: 3.5982	Sterimol/B3: 4.02908
Sterimol/B4: 7.32713	Sterimol/L: 19.4864

Surface and Volume Properties
Accessible surface: 651.418	Positive charged surface: 459.434	Negative charged surface: 181.291	Volume: 355.25
Hydrophobic surface: 527.799	Hydrophilic surface: 123.619

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

MMs01969371
IBS-ZINC06759200