MMsINC Database Search


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

MMsINC code: MMs01196166

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O1c2cc(ccc2OC1)CN(C(=O)C1N(CCC1)C(=O)C)C(C)C

InChI:

InChI=1/C18H24N2O4/c1-12(2)20(18(22)15-5-4-8-19(15)13(3)21)10-14-6-7-16-17(9-14)24-11-23-16/h6-7,9,12,15H,4-5,8,10-11H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.372 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -2.66086	SlogP: 2.4296	Reactive groups: 0

Topological Properties
Globularity: 0.16954	Sterimol/B1: 2.46355	Sterimol/B2: 3.5214	Sterimol/B3: 4.79704
Sterimol/B4: 8.23936	Sterimol/L: 14.9544

Surface and Volume Properties
Accessible surface: 550.455	Positive charged surface: 395.371	Negative charged surface: 155.085	Volume: 319.625
Hydrophobic surface: 430.39	Hydrophilic surface: 120.065

Pharmacophoric Properties
Hydrogen bond donors: 0	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.