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PUBCHEM-ZINC00692874

MMsINC code: MMs02729383

Type: Ionized
Formula: C₂₂H₂₅N₂O₄-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1ccc(NC(=O)C(CCC)CCC)cc1

InChI:

InChI=1/C22H26N2O4/c1-3-7-15(8-4-2)20(25)23-17-13-11-16(12-14-17)21(26)24-19-10-6-5-9-18(19)22(27)28/h5-6,9-15H,3-4,7-8H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1751 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -6.25859	SlogP: 3.4573	Reactive groups: 0

Topological Properties
Globularity: 0.0671626	Sterimol/B1: 2.41838	Sterimol/B2: 4.20163	Sterimol/B3: 5.45954
Sterimol/B4: 7.32244	Sterimol/L: 21.3661

Surface and Volume Properties
Accessible surface: 686.393	Positive charged surface: 406.738	Negative charged surface: 279.655	Volume: 379.875
Hydrophobic surface: 502.717	Hydrophilic surface: 183.676

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

MMs02729382
PUBCHEM-ZINC00692874