MMsINC Database Search


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

MMsINC code: MMs00061046

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O1CCN(CC1)CCN1C(C(C(=O)C)C(=O)C1=O)c1ccccc1

InChI:

InChI=1/C18H22N2O4/c1-13(21)15-16(14-5-3-2-4-6-14)20(18(23)17(15)22)8-7-19-9-11-24-12-10-19/h2-6,15-16H,7-12H2,1H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.383 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -2.18977	SlogP: 0.7719	Reactive groups: 0

Topological Properties
Globularity: 0.134235	Sterimol/B1: 2.57024	Sterimol/B2: 2.63019	Sterimol/B3: 5.53419
Sterimol/B4: 8.91749	Sterimol/L: 14.3864

Surface and Volume Properties
Accessible surface: 580.187	Positive charged surface: 385.953	Negative charged surface: 194.234	Volume: 316.125
Hydrophobic surface: 460.361	Hydrophilic surface: 119.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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