MMsINC Database Search


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

MMsINC code: MMs02094997

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(c1nc(ncc1OC)-c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C18H16N2O2/c1-13-7-6-10-15(11-13)22-18-16(21-2)12-19-17(20-18)14-8-4-3-5-9-14/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1181 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -5.59167	SlogP: 4.25292	Reactive groups: 0

Topological Properties
Globularity: 0.141238	Sterimol/B1: 2.37558	Sterimol/B2: 5.87423	Sterimol/B3: 5.97642
Sterimol/B4: 7.70071	Sterimol/L: 12.4786

Surface and Volume Properties
Accessible surface: 544.213	Positive charged surface: 354.107	Negative charged surface: 184.745	Volume: 289.75
Hydrophobic surface: 514.26	Hydrophilic surface: 29.953

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.