MMsINC Database Search


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

MMsINC code: MMs00944271

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

O(CCCNC(=O)C1N(CCC1)C(OCc1ccccc1)=O)CC

InChI:

InChI=1/C18H26N2O4/c1-2-23-13-7-11-19-17(21)16-10-6-12-20(16)18(22)24-14-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8221 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -2.89841	SlogP: 2.5968	Reactive groups: 0

Topological Properties
Globularity: 0.0341747	Sterimol/B1: 3.04144	Sterimol/B2: 3.14732	Sterimol/B3: 4.11226
Sterimol/B4: 7.22612	Sterimol/L: 21.7492

Surface and Volume Properties
Accessible surface: 673.113	Positive charged surface: 490.537	Negative charged surface: 182.576	Volume: 339.5
Hydrophobic surface: 577.014	Hydrophilic surface: 96.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.