MMsINC Database Search


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

MMsINC code: MMs02670683

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(Cc1ncccc1)c1cc(ccc1)COC(=O)N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0204 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.2149	SlogP: 3.3916	Reactive groups: 0

Topological Properties
Globularity: 0.051036	Sterimol/B1: 3.12409	Sterimol/B2: 3.52516	Sterimol/B3: 3.82927
Sterimol/B4: 7.19007	Sterimol/L: 17.8321

Surface and Volume Properties
Accessible surface: 568.632	Positive charged surface: 418.096	Negative charged surface: 150.536	Volume: 284.125
Hydrophobic surface: 507.896	Hydrophilic surface: 60.736

Pharmacophoric Properties
Hydrogen bond donors: 0	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.