MMsINC Database Search


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

MMsINC code: MMs02799331

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ncc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C21H19N3O3/c1-27-18-10-7-16(8-11-18)21(26)24-19-12-9-17(14-22-19)23-20(25)13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(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)=113.577 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.48983	SlogP: 3.52367	Reactive groups: 0

Topological Properties
Globularity: 0.0276034	Sterimol/B1: 2.5222	Sterimol/B2: 3.54854	Sterimol/B3: 4.15468
Sterimol/B4: 6.47118	Sterimol/L: 21.4918

Surface and Volume Properties
Accessible surface: 656.245	Positive charged surface: 429.853	Negative charged surface: 226.392	Volume: 345.375
Hydrophobic surface: 554.54	Hydrophilic surface: 101.705

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.