MMsINC Database Search


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

MMsINC code: MMs02463788

Type: Neutral
Formula: C₁₃H₁₉N₃O₃

SMILES:

OC(C(N)C(=O)NC(Cc1ccccc1)C(=O)N)C

InChI:

InChI=1/C13H19N3O3/c1-8(17)11(14)13(19)16-10(12(15)18)7-9-5-3-2-4-6-9/h2-6,8,10-11,17H,7,14H2,1H3,(H2,15,18)(H,16,19)/t8-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2653 kcal/mol

Physical Properties
Molecular Weight: 265.313 g/mol	logS: -1.68707	SlogP: -1.09273	Reactive groups: 0

Topological Properties
Globularity: 0.138882	Sterimol/B1: 2.83333	Sterimol/B2: 4.33483	Sterimol/B3: 4.34402
Sterimol/B4: 7.00998	Sterimol/L: 13.1354

Surface and Volume Properties
Accessible surface: 491.17	Positive charged surface: 310.581	Negative charged surface: 180.589	Volume: 256.75
Hydrophobic surface: 275.545	Hydrophilic surface: 215.625

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.