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MMsINC code: MMs00663505

Type: Ionized
Formula: C₂₁H₁₉N₂O₄-

SMILES:

O=C1N(c2cc(ccc2N2CCCCCC2)C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C21H20N2O4/c24-19-15-7-3-4-8-16(15)20(25)23(19)18-13-14(21(26)27)9-10-17(18)22-11-5-1-2-6-12-22/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.471 kcal/mol

Physical Properties
Molecular Weight: 363.393 g/mol	logS: -4.87177	SlogP: 2.2311	Reactive groups: 0

Topological Properties
Globularity: 0.164656	Sterimol/B1: 3.28972	Sterimol/B2: 3.60421	Sterimol/B3: 3.88376
Sterimol/B4: 9.2347	Sterimol/L: 14.6521

Surface and Volume Properties
Accessible surface: 566.322	Positive charged surface: 326.574	Negative charged surface: 239.748	Volume: 340.375
Hydrophobic surface: 417.394	Hydrophilic surface: 148.928

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00663504
CHEMBRIDGE-ZINC01116995