MMsINC Database Search


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

MMsINC code: MMs00120810

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)NC(COC)C)c1C

InChI:

InChI=1/C15H18N2O3/c1-10(9-19-3)16-15(18)13-11(2)20-17-14(13)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,16,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6684 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.35578	SlogP: 2.41472	Reactive groups: 0

Topological Properties
Globularity: 0.128047	Sterimol/B1: 2.47268	Sterimol/B2: 3.83808	Sterimol/B3: 4.04413
Sterimol/B4: 9.29016	Sterimol/L: 13.8441

Surface and Volume Properties
Accessible surface: 513.82	Positive charged surface: 323.744	Negative charged surface: 190.076	Volume: 271.5
Hydrophobic surface: 436.573	Hydrophilic surface: 77.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.