MMsINC Database Search


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

MMsINC code: MMs01120545

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O1CCN(CC1)C(=O)CN1c2cc(ccc2OCC1=O)C(C)(C)C

InChI:

InChI=1/C18H24N2O4/c1-18(2,3)13-4-5-15-14(10-13)20(17(22)12-24-15)11-16(21)19-6-8-23-9-7-19/h4-5,10H,6-9,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.936 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -4.05784	SlogP: 1.5683	Reactive groups: 0

Topological Properties
Globularity: 0.12136	Sterimol/B1: 3.37098	Sterimol/B2: 3.42186	Sterimol/B3: 4.05299
Sterimol/B4: 8.13342	Sterimol/L: 14.1659

Surface and Volume Properties
Accessible surface: 576.744	Positive charged surface: 420.16	Negative charged surface: 156.584	Volume: 320.25
Hydrophobic surface: 437.867	Hydrophilic surface: 138.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.