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ASINEX-ZINC05000380

MMsINC code: MMs00429407

Type: Ionized
Formula: C₂₂H₂₁N₂O₄-

SMILES:

O(C)c1ccc(NC(=O)Cn2c(ccc2CCC(=O)[O-])-c2ccccc2)cc1

InChI:

InChI=1/C22H22N2O4/c1-28-19-11-7-17(8-12-19)23-21(25)15-24-18(10-14-22(26)27)9-13-20(24)16-5-3-2-4-6-16/h2-9,11-13H,10,14-15H2,1H3,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7784 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.42 g/mol	logS: -4.49026	SlogP: 2.75127	Reactive groups: 0

Topological Properties
Globularity: 0.111947	Sterimol/B1: 3.53264	Sterimol/B2: 4.37044	Sterimol/B3: 6.22538
Sterimol/B4: 7.41059	Sterimol/L: 14.773

Surface and Volume Properties
Accessible surface: 613.357	Positive charged surface: 393.799	Negative charged surface: 219.558	Volume: 365.5
Hydrophobic surface: 517.016	Hydrophilic surface: 96.341

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00429406
ASINEX-ZINC05000380