MMsINC Database Search


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

MMsINC code: MMs00118717

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)NNC(=O)c1ccccc1C

InChI:

InChI=1/C17H18N2O4/c1-11-6-4-5-7-13(11)17(21)19-18-16(20)12-8-9-14(22-2)15(10-12)23-3/h4-10H,1-3H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.979 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.15808	SlogP: 2.08702	Reactive groups: 0

Topological Properties
Globularity: 0.00579302	Sterimol/B1: 2.18732	Sterimol/B2: 2.34431	Sterimol/B3: 2.58793
Sterimol/B4: 7.37014	Sterimol/L: 17.8601

Surface and Volume Properties
Accessible surface: 571.371	Positive charged surface: 379.645	Negative charged surface: 191.725	Volume: 298.25
Hydrophobic surface: 473.041	Hydrophilic surface: 98.33

Pharmacophoric Properties
Hydrogen bond donors: 2	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.