MMsINC Database Search


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

MMsINC code: MMs02798740

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O(C)c1ccccc1C(=O)Nc1ncc(NC(=O)c2ccc(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.27 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -4.47874	SlogP: 3.6034	Reactive groups: 0

Topological Properties
Globularity: 0.00913123	Sterimol/B1: 2.54741	Sterimol/B2: 3.13327	Sterimol/B3: 3.97508
Sterimol/B4: 6.00157	Sterimol/L: 22.2672

Surface and Volume Properties
Accessible surface: 666.212	Positive charged surface: 451.546	Negative charged surface: 214.666	Volume: 353.125
Hydrophobic surface: 564.011	Hydrophilic surface: 102.201

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.