MMsINC Database Search


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

MMsINC code: MMs00543610

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O=C1N(C(=O)CC1N1CC(CCC1)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C18H22N2O4/c1-2-24-18(23)13-7-6-10-19(12-13)15-11-16(21)20(17(15)22)14-8-4-3-5-9-14/h3-5,8-9,13,15H,2,6-7,10-12H2,1H3/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4029 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -2.84118	SlogP: 1.5936	Reactive groups: 0

Topological Properties
Globularity: 0.0753216	Sterimol/B1: 2.41077	Sterimol/B2: 3.54213	Sterimol/B3: 4.02367
Sterimol/B4: 7.43371	Sterimol/L: 16.6366

Surface and Volume Properties
Accessible surface: 593.978	Positive charged surface: 392.655	Negative charged surface: 201.322	Volume: 314.75
Hydrophobic surface: 470.909	Hydrophilic surface: 123.069

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.