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MMsINC code: MMs00952138

Type: Ionized
Formula: C₂₂H₂₂N₃O₄-

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)Cc2c3c([nH]c2C(=O)[O-])cccc3)cc1

InChI:

InChI=1/C22H23N3O4/c1-29-16-8-6-15(7-9-16)24-10-12-25(13-11-24)20(26)14-18-17-4-2-3-5-19(17)23-21(18)22(27)28/h2-9,23H,10-14H2,1H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0792 kcal/mol

Physical Properties
Molecular Weight: 392.435 g/mol	logS: -4.08013	SlogP: 1.43127	Reactive groups: 0

Topological Properties
Globularity: 0.0563444	Sterimol/B1: 2.72929	Sterimol/B2: 3.98205	Sterimol/B3: 4.57006
Sterimol/B4: 5.60321	Sterimol/L: 21.2177

Surface and Volume Properties
Accessible surface: 645.821	Positive charged surface: 425.412	Negative charged surface: 216.257	Volume: 375
Hydrophobic surface: 513.718	Hydrophilic surface: 132.103

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:

MMs00952137
CHEMDIV-ZINC04766935