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MMsINC code: MMs01808324

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O\1c2c(ccc(O)c2CN2CCN(CC2)CCO)C(=O)/C/1=C\c1cc(ccc1)C

InChI:

InChI=1/C23H26N2O4/c1-16-3-2-4-17(13-16)14-21-22(28)18-5-6-20(27)19(23(18)29-21)15-25-9-7-24(8-10-25)11-12-26/h2-6,13-14,26-27H,7-12,15H2,1H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.659 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -4.3761	SlogP: 2.69312	Reactive groups: 1

Topological Properties
Globularity: 0.0565667	Sterimol/B1: 3.09309	Sterimol/B2: 3.48024	Sterimol/B3: 4.03203
Sterimol/B4: 9.62605	Sterimol/L: 16.7599

Surface and Volume Properties
Accessible surface: 675.46	Positive charged surface: 489.408	Negative charged surface: 186.052	Volume: 383
Hydrophobic surface: 553.191	Hydrophilic surface: 122.269

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

MMs01808325
IBS-ZINC02225231