MMsINC Database Search


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

MMsINC code: MMs02064573

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O=C1N2CCCc3cc(NC(=O)C(=O)NCCCO)cc(C1)c23

InChI:

InChI=1/C16H19N3O4/c20-6-2-4-17-15(22)16(23)18-12-7-10-3-1-5-19-13(21)9-11(8-12)14(10)19/h7-8,20H,1-6,9H2,(H,17,22)(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6917 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.42438	SlogP: -0.04106	Reactive groups: 0

Topological Properties
Globularity: 0.0228854	Sterimol/B1: 2.4112	Sterimol/B2: 2.86841	Sterimol/B3: 3.78368
Sterimol/B4: 6.25465	Sterimol/L: 18.8589

Surface and Volume Properties
Accessible surface: 575.574	Positive charged surface: 419.954	Negative charged surface: 155.62	Volume: 293.25
Hydrophobic surface: 375.619	Hydrophilic surface: 199.955

Pharmacophoric Properties
Hydrogen bond donors: 3	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.