MMsINC Database Search


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

MMsINC code: MMs00338540

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O1CCCC1CNC(=O)CN1c2c(OCC1=O)cccc2

InChI:

InChI=1/C15H18N2O4/c18-14(16-8-11-4-3-7-20-11)9-17-12-5-1-2-6-13(12)21-10-15(17)19/h1-2,5-6,11H,3-4,7-10H2,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2187 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.54779	SlogP: 0.7072	Reactive groups: 0

Topological Properties
Globularity: 0.0641262	Sterimol/B1: 2.4669	Sterimol/B2: 3.08148	Sterimol/B3: 3.78357
Sterimol/B4: 7.45151	Sterimol/L: 15.5676

Surface and Volume Properties
Accessible surface: 533.304	Positive charged surface: 375.704	Negative charged surface: 157.6	Volume: 270
Hydrophobic surface: 430.921	Hydrophilic surface: 102.383

Pharmacophoric Properties
Hydrogen bond donors: 1	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.