MMsINC Database Search


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

MMsINC code: MMs01199333

Type: Neutral
Formula: C₂₃H₃₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)CCN(/C(/OC(C)C)=N\C(=O)c1cc(ccc1)C)C

InChI:

InChI=1/C23H30N2O4/c1-16(2)29-23(24-22(26)19-9-7-8-17(3)14-19)25(4)13-12-18-10-11-20(27-5)21(15-18)28-6/h7-11,14-16H,12-13H2,1-6H3/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.045 kcal/mol

Physical Properties
Molecular Weight: 398.503 g/mol	logS: -5.04239	SlogP: 4.10789	Reactive groups: 0

Topological Properties
Globularity: 0.176758	Sterimol/B1: 1.97068	Sterimol/B2: 4.701	Sterimol/B3: 5.34687
Sterimol/B4: 11.4204	Sterimol/L: 17.4736

Surface and Volume Properties
Accessible surface: 730.962	Positive charged surface: 538.095	Negative charged surface: 192.867	Volume: 409
Hydrophobic surface: 656.695	Hydrophilic surface: 74.267

Pharmacophoric Properties
Hydrogen bond donors: 0	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.