MMsINC Database Search


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

MMsINC code: MMs00843081

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1CC(=O)N(C1)C1CCCC1

InChI:

InChI=1/C18H22N2O4/c21-17-8-13(10-20(17)14-3-1-2-4-14)18(22)19-9-12-5-6-15-16(7-12)24-11-23-15/h5-7,13-14H,1-4,8-11H2,(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2673 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -2.29585	SlogP: 2.089	Reactive groups: 0

Topological Properties
Globularity: 0.0634063	Sterimol/B1: 2.47971	Sterimol/B2: 4.14404	Sterimol/B3: 4.55834
Sterimol/B4: 5.17912	Sterimol/L: 18.117

Surface and Volume Properties
Accessible surface: 582.438	Positive charged surface: 409.24	Negative charged surface: 173.198	Volume: 313.5
Hydrophobic surface: 449.23	Hydrophilic surface: 133.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.