MMsINC Database Search


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

MMsINC code: MMs00630663

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C(C(=O)NCc1cccnc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H18N2O3/c1-12(21-15-7-5-14(20-2)6-8-15)16(19)18-11-13-4-3-9-17-10-13/h3-10,12H,11H2,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2653 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.49518	SlogP: 2.4403	Reactive groups: 0

Topological Properties
Globularity: 0.0535058	Sterimol/B1: 1.97752	Sterimol/B2: 3.07617	Sterimol/B3: 4.65817
Sterimol/B4: 5.3549	Sterimol/L: 18.8228

Surface and Volume Properties
Accessible surface: 560.383	Positive charged surface: 388.79	Negative charged surface: 171.593	Volume: 283
Hydrophobic surface: 460.826	Hydrophilic surface: 99.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.