MMsINC Database Search


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

MMsINC code: MMs01058791

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O(C)c1cc(C#N)c(NCc2c([O-])c([nH+]cc2CO)C)cc1OC

InChI:

InChI=1/C17H19N3O4/c1-10-17(22)13(12(9-21)7-19-10)8-20-14-5-16(24-3)15(23-2)4-11(14)6-18/h4-5,7,20-22H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.912 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -2.10131	SlogP: 2.479	Reactive groups: 0

Topological Properties
Globularity: 0.159647	Sterimol/B1: 2.45413	Sterimol/B2: 4.20642	Sterimol/B3: 6.60553
Sterimol/B4: 7.31994	Sterimol/L: 16.2145

Surface and Volume Properties
Accessible surface: 590.938	Positive charged surface: 429.347	Negative charged surface: 161.591	Volume: 310.375
Hydrophobic surface: 365.879	Hydrophilic surface: 225.059

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 1
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.