MMsINC Database Search


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

MMsINC code: MMs02726649

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O(C)c1ccccc1C(=O)Nc1nc(NC(=O)c2ccccc2OC)ccc1

InChI:

InChI=1/C21H19N3O4/c1-27-16-10-5-3-8-14(16)20(25)23-18-12-7-13-19(22-18)24-21(26)15-9-4-6-11-17(15)28-2/h3-13H,1-2H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.133 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -4.79	SlogP: 3.6034	Reactive groups: 0

Topological Properties
Globularity: 0.00658899	Sterimol/B1: 1.9705	Sterimol/B2: 2.38545	Sterimol/B3: 2.94556
Sterimol/B4: 10.9639	Sterimol/L: 16.8459

Surface and Volume Properties
Accessible surface: 615.661	Positive charged surface: 409.623	Negative charged surface: 206.039	Volume: 354.5
Hydrophobic surface: 534.587	Hydrophilic surface: 81.074

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.