MMsINC Database Search


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

MMsINC code: MMs00093037

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(n1COC)cccc2

InChI:

InChI=1/C16H16N2O2/c1-19-11-18-15-6-4-3-5-14(15)17-16(18)12-7-9-13(20-2)10-8-12/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7541 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.28277	SlogP: 3.5822	Reactive groups: 0

Topological Properties
Globularity: 0.0229431	Sterimol/B1: 2.04191	Sterimol/B2: 2.41224	Sterimol/B3: 3.15782
Sterimol/B4: 8.9776	Sterimol/L: 15.9337

Surface and Volume Properties
Accessible surface: 509.654	Positive charged surface: 346.901	Negative charged surface: 162.754	Volume: 265.375
Hydrophobic surface: 462.272	Hydrophilic surface: 47.382

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.