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CHEMSTAR-ZINC04503168

MMsINC code: MMs01112836

Type: Ionized
Formula: C₂₂H₂₃N₂O₄-

SMILES:

O=C(Nc1cc(ccc1)C(=O)Nc1ccccc1C)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C22H24N2O4/c1-14-7-2-5-12-19(14)24-20(25)15-8-6-9-16(13-15)23-21(26)17-10-3-4-11-18(17)22(27)28/h2,5-9,12-13,17-18H,3-4,10-11H2,1H3,(H,23,26)(H,24,25)(H,27,28)/p-1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.587 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.436 g/mol	logS: -5.0695	SlogP: 2.74212	Reactive groups: 0

Topological Properties
Globularity: 0.04428	Sterimol/B1: 2.13971	Sterimol/B2: 4.66469	Sterimol/B3: 5.41271
Sterimol/B4: 5.58872	Sterimol/L: 19.4776

Surface and Volume Properties
Accessible surface: 650.553	Positive charged surface: 385.148	Negative charged surface: 265.405	Volume: 366.375
Hydrophobic surface: 527.664	Hydrophilic surface: 122.889

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01112835
CHEMSTAR-ZINC04503168