MMsINC Database Search


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

MMsINC code: MMs02714770

Type: Neutral
Formula: C₂₄H₂₅NO₄

SMILES:

O1CCOc2c1cc(NCc1cc(OCC)c(OCc3ccccc3)cc1)cc2

InChI:

InChI=1/C24H25NO4/c1-2-26-23-14-19(8-10-22(23)29-17-18-6-4-3-5-7-18)16-25-20-9-11-21-24(15-20)28-13-12-27-21/h3-11,14-15,25H,2,12-13,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.179 kcal/mol

Physical Properties
Molecular Weight: 391.467 g/mol	logS: -5.39471	SlogP: 5.5804	Reactive groups: 0

Topological Properties
Globularity: 0.0567066	Sterimol/B1: 2.39556	Sterimol/B2: 3.53107	Sterimol/B3: 4.72021
Sterimol/B4: 8.23074	Sterimol/L: 22.3393

Surface and Volume Properties
Accessible surface: 725.316	Positive charged surface: 497.258	Negative charged surface: 228.058	Volume: 386.5
Hydrophobic surface: 650.899	Hydrophilic surface: 74.417

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.