MMsINC Database Search


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

MMsINC code: MMs00175500

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O=C(N\C(=C\c1ccc([N+](=O)[O-])cc1)\C(=O)NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H19N3O4/c27-22(19-9-5-2-6-10-19)25-21(15-17-11-13-20(14-12-17)26(29)30)23(28)24-16-18-7-3-1-4-8-18/h1-15H,16H2,(H,24,28)(H,25,27)/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.234 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -6.60098	SlogP: 3.9485	Reactive groups: 0

Topological Properties
Globularity: 0.0658836	Sterimol/B1: 3.56318	Sterimol/B2: 3.87964	Sterimol/B3: 5.67258
Sterimol/B4: 6.87163	Sterimol/L: 18.2117

Surface and Volume Properties
Accessible surface: 661.159	Positive charged surface: 323.434	Negative charged surface: 337.725	Volume: 372.875
Hydrophobic surface: 514.639	Hydrophilic surface: 146.52

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.