MMsINC Database Search


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

MMsINC code: MMs01114163

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(C)c1cc(ccc1OC)CC(=O)N\N=C\c1cc(ccc1O)C(C)(C)C

InChI:

InChI=1/C21H26N2O4/c1-21(2,3)16-7-8-17(24)15(12-16)13-22-23-20(25)11-14-6-9-18(26-4)19(10-14)27-5/h6-10,12-13,24H,11H2,1-5H3,(H,23,25)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.693 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -5.35801	SlogP: 3.39967	Reactive groups: 0

Topological Properties
Globularity: 0.0568735	Sterimol/B1: 3.3311	Sterimol/B2: 3.87498	Sterimol/B3: 5.09359
Sterimol/B4: 5.40644	Sterimol/L: 20.8856

Surface and Volume Properties
Accessible surface: 689.64	Positive charged surface: 513.678	Negative charged surface: 175.962	Volume: 370.625
Hydrophobic surface: 511.993	Hydrophilic surface: 177.647

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.