MMsINC Database Search


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

MMsINC code: MMs02915209

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C(/C(=O)N1CCCCC1)\C#N

InChI:

InChI=1/C18H22N2O4/c1-22-15-10-13(11-16(23-2)17(15)24-3)9-14(12-19)18(21)20-7-5-4-6-8-20/h9-11H,4-8H2,1-3H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8937 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.22309	SlogP: 2.63188	Reactive groups: 0

Topological Properties
Globularity: 0.262497	Sterimol/B1: 2.10754	Sterimol/B2: 3.58554	Sterimol/B3: 6.81392
Sterimol/B4: 9.32613	Sterimol/L: 13.4163

Surface and Volume Properties
Accessible surface: 569.587	Positive charged surface: 438.25	Negative charged surface: 131.337	Volume: 323.625
Hydrophobic surface: 458.97	Hydrophilic surface: 110.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.