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MMsINC code: MMs01990445

Type: Ionized
Formula: C₂₄H₂₁N₂O₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.386 kcal/mol

Physical Properties
Molecular Weight: 401.442 g/mol	logS: -5.30817	SlogP: 2.8048	Reactive groups: 0

Topological Properties
Globularity: 0.0624718	Sterimol/B1: 3.53842	Sterimol/B2: 3.68745	Sterimol/B3: 5.2371
Sterimol/B4: 5.42943	Sterimol/L: 20.3715

Surface and Volume Properties
Accessible surface: 672.42	Positive charged surface: 393.728	Negative charged surface: 278.692	Volume: 388.625
Hydrophobic surface: 566.236	Hydrophilic surface: 106.184

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

MMs01990444
IFLAB-ZINC02457331