MMsINC Database Search


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

MMsINC code: MMs00920311

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)NCC(C)C

InChI:

InChI=1/C14H16N2O3/c1-9(2)8-15-14(18)11-7-13(19-16-11)10-5-3-4-6-12(10)17/h3-7,9,17H,8H2,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9798 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -3.09426	SlogP: 2.433	Reactive groups: 0

Topological Properties
Globularity: 0.035181	Sterimol/B1: 2.5704	Sterimol/B2: 3.54704	Sterimol/B3: 3.94899
Sterimol/B4: 4.27141	Sterimol/L: 17.4316

Surface and Volume Properties
Accessible surface: 512.453	Positive charged surface: 313.027	Negative charged surface: 199.426	Volume: 252.625
Hydrophobic surface: 350.614	Hydrophilic surface: 161.839

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.