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MMsINC code: MMs00688091

Type: Neutral
Formula: C₂₂H₁₉N₃O₅

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C22H19N3O5/c1-2-30-20-12-11-16(13-19(20)25(28)29)22(27)24-18-10-6-9-17(14-18)23-21(26)15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.901 kcal/mol

Physical Properties
Molecular Weight: 405.41 g/mol	logS: -6.49268	SlogP: 4.4981	Reactive groups: 0

Topological Properties
Globularity: 0.0253335	Sterimol/B1: 2.34134	Sterimol/B2: 4.64839	Sterimol/B3: 4.74883
Sterimol/B4: 6.82755	Sterimol/L: 21.5273

Surface and Volume Properties
Accessible surface: 694.059	Positive charged surface: 369.459	Negative charged surface: 324.6	Volume: 369.5
Hydrophobic surface: 518.207	Hydrophilic surface: 175.852

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.