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MMsINC code: MMs01990444

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

O(c1ccc(N2CCN(CC2)C(=O)c2ccccc2C(O)=O)cc1)c1ccccc1

InChI:

InChI=1/C24H22N2O4/c27-23(21-8-4-5-9-22(21)24(28)29)26-16-14-25(15-17-26)18-10-12-20(13-11-18)30-19-6-2-1-3-7-19/h1-13H,14-17H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.176 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -5.04772	SlogP: 4.1395	Reactive groups: 0

Topological Properties
Globularity: 0.072446	Sterimol/B1: 3.85236	Sterimol/B2: 4.13664	Sterimol/B3: 4.33996
Sterimol/B4: 5.91717	Sterimol/L: 19.6771

Surface and Volume Properties
Accessible surface: 661.645	Positive charged surface: 412.412	Negative charged surface: 249.233	Volume: 380.375
Hydrophobic surface: 546.453	Hydrophilic surface: 115.192

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01990445
IFLAB-ZINC02457331