MMsINC Database Search


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

MMsINC code: MMs01075224

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C(CC)C(=O)Nc1ncccc1C)c1ccccc1

InChI:

InChI=1/C16H18N2O2/c1-3-14(20-13-9-5-4-6-10-13)16(19)18-15-12(2)8-7-11-17-15/h4-11,14H,3H2,1-2H3,(H,17,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2014 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.17426	SlogP: 3.18612	Reactive groups: 0

Topological Properties
Globularity: 0.0735535	Sterimol/B1: 2.24208	Sterimol/B2: 2.50227	Sterimol/B3: 4.99461
Sterimol/B4: 6.64315	Sterimol/L: 15.7394

Surface and Volume Properties
Accessible surface: 525.752	Positive charged surface: 332.408	Negative charged surface: 193.345	Volume: 271.375
Hydrophobic surface: 457.22	Hydrophilic surface: 68.532

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.