MMsINC Database Search


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

MMsINC code: MMs00528774

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O(CCOc1ccc(N)cc1)c1ccc(N)cc1

InChI:

InChI=1/C14H16N2O2/c15-11-1-5-13(6-2-11)17-9-10-18-14-7-3-12(16)4-8-14/h1-8H,9-10,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7637 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.72174	SlogP: 2.3088	Reactive groups: 0

Topological Properties
Globularity: 0.0298352	Sterimol/B1: 2.25703	Sterimol/B2: 2.32912	Sterimol/B3: 3.72982
Sterimol/B4: 4.9176	Sterimol/L: 17.5127

Surface and Volume Properties
Accessible surface: 503.766	Positive charged surface: 338.637	Negative charged surface: 165.129	Volume: 242.375
Hydrophobic surface: 369.868	Hydrophilic surface: 133.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.