MMsINC Database Search


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

MMsINC code: MMs00521694

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O(CC)c1ccccc1C(=O)Nc1c(n(nc1C)CC(OCC)=O)C

InChI:

InChI=1/C18H23N3O4/c1-5-24-15-10-8-7-9-14(15)18(23)19-17-12(3)20-21(13(17)4)11-16(22)25-6-2/h7-10H,5-6,11H2,1-4H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1431 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -3.42467	SlogP: 2.98044	Reactive groups: 1

Topological Properties
Globularity: 0.100381	Sterimol/B1: 2.25862	Sterimol/B2: 3.50104	Sterimol/B3: 5.40771
Sterimol/B4: 8.72198	Sterimol/L: 17.8866

Surface and Volume Properties
Accessible surface: 651.447	Positive charged surface: 442.046	Negative charged surface: 209.401	Volume: 338.625
Hydrophobic surface: 529.13	Hydrophilic surface: 122.317

Pharmacophoric Properties
Hydrogen bond donors: 1	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.