MMsINC Database Search


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

MMsINC code: MMs01349799

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)NC)=O

InChI:

InChI=1/C14H16N2O4/c1-15-12(17)9-20-14(19)10-4-6-11(7-5-10)16-8-2-3-13(16)18/h4-7H,2-3,8-9H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3227 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.26781	SlogP: 0.7162	Reactive groups: 0

Topological Properties
Globularity: 0.0113522	Sterimol/B1: 2.7015	Sterimol/B2: 2.89678	Sterimol/B3: 2.92137
Sterimol/B4: 5.70733	Sterimol/L: 18.1959

Surface and Volume Properties
Accessible surface: 520.431	Positive charged surface: 359.933	Negative charged surface: 160.498	Volume: 257.75
Hydrophobic surface: 387.644	Hydrophilic surface: 132.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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.