MMsINC Database Search


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

MMsINC code: MMs00454299

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O(C(=O)N(C)C)C=1c2c(NC(=O)C=1CC)cccc2

InChI:

InChI=1/C14H16N2O3/c1-4-9-12(19-14(18)16(2)3)10-7-5-6-8-11(10)15-13(9)17/h5-8H,4H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.253 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.86478	SlogP: 2.458	Reactive groups: 0

Topological Properties
Globularity: 0.112454	Sterimol/B1: 2.30042	Sterimol/B2: 2.40735	Sterimol/B3: 4.33673
Sterimol/B4: 9.00502	Sterimol/L: 12.364

Surface and Volume Properties
Accessible surface: 476.716	Positive charged surface: 334.34	Negative charged surface: 142.375	Volume: 249
Hydrophobic surface: 374.928	Hydrophilic surface: 101.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.