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MMsINC code: MMs01969371

Type: Ionized
Formula: C₂₁H₂₆N₂O₄+2

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(O)c2C[NH2+]CCC[NH+]1CCOCC1

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/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1691 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.41247	SlogP: 0.2268	Reactive groups: 0

Topological Properties
Globularity: 0.0481817	Sterimol/B1: 3.16192	Sterimol/B2: 3.51719	Sterimol/B3: 4.228
Sterimol/B4: 8.08442	Sterimol/L: 19.2332

Surface and Volume Properties
Accessible surface: 650.604	Positive charged surface: 470.377	Negative charged surface: 169.165	Volume: 363.875
Hydrophobic surface: 499.566	Hydrophilic surface: 151.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs01969370
IBS-ZINC06759200