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MMsINC code: MMs01826333

Type: Ionized
Formula: C₂₃H₁₇N₂O₃-

SMILES:

O=C(N\C(=C/c1cc2c3c(n(c2cc1)C)cccc3)\C(=O)[O-])c1ccccc1

InChI:

InChI=1/C23H18N2O3/c1-25-20-10-6-5-9-17(20)18-13-15(11-12-21(18)25)14-19(23(27)28)24-22(26)16-7-3-2-4-8-16/h2-14H,1H3,(H,24,26)(H,27,28)/p-1/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7483 kcal/mol

Physical Properties
Molecular Weight: 369.4 g/mol	logS: -6.15716	SlogP: 3.2115	Reactive groups: 0

Topological Properties
Globularity: 0.206325	Sterimol/B1: 2.28286	Sterimol/B2: 5.74368	Sterimol/B3: 6.46696
Sterimol/B4: 7.49228	Sterimol/L: 14.3622

Surface and Volume Properties
Accessible surface: 633.81	Positive charged surface: 324.368	Negative charged surface: 301.255	Volume: 355.75
Hydrophobic surface: 520.677	Hydrophilic surface: 113.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01826332
IBS-ZINC02296058