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MMsINC code: MMs01841564

Type: Neutral
Formula: C₂₄H₂₆N₂O₄

SMILES:

O\1c2c(ccc(O)c2CN2CCN(CC2)CCO)C(=O)/C/1=C\C=C\c1ccccc1

InChI:

InChI=1/C24H26N2O4/c27-16-15-25-11-13-26(14-12-25)17-20-21(28)10-9-19-23(29)22(30-24(19)20)8-4-7-18-5-2-1-3-6-18/h1-10,27-28H,11-17H2/b7-4+,22-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.549 kcal/mol

Physical Properties
Molecular Weight: 406.482 g/mol	logS: -4.72145	SlogP: 2.9409	Reactive groups: 1

Topological Properties
Globularity: 0.0432456	Sterimol/B1: 2.90214	Sterimol/B2: 3.82028	Sterimol/B3: 4.71192
Sterimol/B4: 7.46834	Sterimol/L: 21.6403

Surface and Volume Properties
Accessible surface: 710.31	Positive charged surface: 483.541	Negative charged surface: 226.769	Volume: 394
Hydrophobic surface: 589.282	Hydrophilic surface: 121.028

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

MMs01841565
IBS-ZINC02354901