MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00148464

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccccc3[N+](=O)[O-])c(cc1)C)cc(cc2C)C

InChI:

InChI=1/C23H19N3O4/c1-13-10-15(3)21-19(11-13)25-23(30-21)16-9-8-14(2)18(12-16)24-22(27)17-6-4-5-7-20(17)26(28)29/h4-12H,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.791 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -8.25563	SlogP: 5.58056	Reactive groups: 0

Topological Properties
Globularity: 0.0134682	Sterimol/B1: 2.47675	Sterimol/B2: 2.77518	Sterimol/B3: 3.07726
Sterimol/B4: 9.66103	Sterimol/L: 17.7713

Surface and Volume Properties
Accessible surface: 673.015	Positive charged surface: 363.315	Negative charged surface: 309.699	Volume: 373.375
Hydrophobic surface: 549.223	Hydrophilic surface: 123.792

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.