MMsINC Database Search


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

MMsINC code: MMs00689421

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O(C)c1ccccc1NC(=O)c1ccc(nc1)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C21H19N3O4/c1-27-18-9-5-3-7-15(18)23-20(25)14-11-12-17(22-13-14)21(26)24-16-8-4-6-10-19(16)28-2/h3-13H,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.055 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -4.3204	SlogP: 3.6034	Reactive groups: 0

Topological Properties
Globularity: 0.0249346	Sterimol/B1: 2.21387	Sterimol/B2: 2.24875	Sterimol/B3: 4.80677
Sterimol/B4: 8.09695	Sterimol/L: 20.3873

Surface and Volume Properties
Accessible surface: 659.934	Positive charged surface: 448.304	Negative charged surface: 211.63	Volume: 355.625
Hydrophobic surface: 556.224	Hydrophilic surface: 103.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.