MMsINC Database Search


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

MMsINC code: MMs00766663

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

O=C(N)C1CCN(CC1)C(=O)NC(=O)c1ccccc1

InChI:

InChI=1/C14H17N3O3/c15-12(18)10-6-8-17(9-7-10)14(20)16-13(19)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,15,18)(H,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7967 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -2.24097	SlogP: 0.7337	Reactive groups: 0

Topological Properties
Globularity: 0.0329405	Sterimol/B1: 3.07593	Sterimol/B2: 3.1258	Sterimol/B3: 3.43622
Sterimol/B4: 5.69195	Sterimol/L: 15.6722

Surface and Volume Properties
Accessible surface: 504.287	Positive charged surface: 318.559	Negative charged surface: 185.728	Volume: 258
Hydrophobic surface: 335.878	Hydrophilic surface: 168.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.