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ASINEX-ZINC05000386

MMsINC code: MMs00429416

Type: Ionized
Formula: C₂₂H₂₁N₂O₄-

SMILES:

O(C)c1cc(NC(=O)Cn2c(ccc2CCC(=O)[O-])-c2ccccc2)ccc1

InChI:

InChI=1/C22H22N2O4/c1-28-19-9-5-8-17(14-19)23-21(25)15-24-18(11-13-22(26)27)10-12-20(24)16-6-3-2-4-7-16/h2-10,12,14H,11,13,15H2,1H3,(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)=40.528 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: 0.13198	Sterimol/B1: 3.60786	Sterimol/B2: 4.60098	Sterimol/B3: 6.65187
Sterimol/B4: 6.91319	Sterimol/L: 14.4363

Surface and Volume Properties
Accessible surface: 609.499	Positive charged surface: 386.777	Negative charged surface: 222.721	Volume: 365.25
Hydrophobic surface: 512.892	Hydrophilic surface: 96.607

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:

MMs00429415
ASINEX-ZINC05000386