MMsINC Database Search


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

MMsINC code: MMs00736606

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC1CC(=O)N(CC)C1=O

InChI:

InChI=1/C14H16N2O4/c1-2-16-13(17)6-10(14(16)18)15-7-9-3-4-11-12(5-9)20-8-19-11/h3-5,10,15H,2,6-8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3536 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -1.89234	SlogP: 0.9187	Reactive groups: 0

Topological Properties
Globularity: 0.0605092	Sterimol/B1: 2.30522	Sterimol/B2: 2.84077	Sterimol/B3: 4.04997
Sterimol/B4: 6.70338	Sterimol/L: 14.6531

Surface and Volume Properties
Accessible surface: 503.342	Positive charged surface: 338.304	Negative charged surface: 165.038	Volume: 253.25
Hydrophobic surface: 338.93	Hydrophilic surface: 164.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.