MMsINC Database Search


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

MMsINC code: MMs00021628

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

Oc1ccccc1\C=N\CCC\N=C\c1ccccc1O

InChI:

InChI=1/C17H18N2O2/c20-16-8-3-1-6-14(16)12-18-10-5-11-19-13-15-7-2-4-9-17(15)21/h1-4,6-9,12-13,20-21H,5,10-11H2/b18-12+,19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9247 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -2.85885	SlogP: 3.0259	Reactive groups: 0

Topological Properties
Globularity: 0.0627868	Sterimol/B1: 2.71258	Sterimol/B2: 3.00641	Sterimol/B3: 4.67725
Sterimol/B4: 4.80656	Sterimol/L: 18.2834

Surface and Volume Properties
Accessible surface: 582.502	Positive charged surface: 396.49	Negative charged surface: 186.012	Volume: 288
Hydrophobic surface: 475.116	Hydrophilic surface: 107.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.