MMsINC Database Search


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

MMsINC code: MMs00959437

Type: Neutral
Formula: C₂₃H₂₆N₂O₅

SMILES:

O(C)c1cc2c(cc1OC)C(=O)N(C=C2C(=O)Nc1cc(OC)ccc1)CC(C)C

InChI:

InChI=1/C23H26N2O5/c1-14(2)12-25-13-19(22(26)24-15-7-6-8-16(9-15)28-3)17-10-20(29-4)21(30-5)11-18(17)23(25)27/h6-11,13-14H,12H2,1-5H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.838 kcal/mol

Physical Properties
Molecular Weight: 410.47 g/mol	logS: -4.7079	SlogP: 3.8038	Reactive groups: 0

Topological Properties
Globularity: 0.0393469	Sterimol/B1: 1.97556	Sterimol/B2: 3.20925	Sterimol/B3: 3.39265
Sterimol/B4: 12.9304	Sterimol/L: 18.6175

Surface and Volume Properties
Accessible surface: 694.247	Positive charged surface: 509.682	Negative charged surface: 184.565	Volume: 391.625
Hydrophobic surface: 575.443	Hydrophilic surface: 118.804

Pharmacophoric Properties
Hydrogen bond donors: 1	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.