MMsINC Database Search


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

MMsINC code: MMs00738085

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CCCC)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1

InChI:

InChI=1/C18H20N2O4/c1-3-4-12-24-15-10-8-14(9-11-15)19-18(21)16-6-5-7-17(13(16)2)20(22)23/h5-11H,3-4,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.753 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -5.40015	SlogP: 4.33442	Reactive groups: 0

Topological Properties
Globularity: 0.0147366	Sterimol/B1: 2.73551	Sterimol/B2: 3.23343	Sterimol/B3: 3.82865
Sterimol/B4: 5.84095	Sterimol/L: 19.9279

Surface and Volume Properties
Accessible surface: 596.266	Positive charged surface: 347.471	Negative charged surface: 248.796	Volume: 313.75
Hydrophobic surface: 467.756	Hydrophilic surface: 128.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.