MMsINC Database Search


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

MMsINC code: MMs01894080

Type: Neutral
Formula: C₂₅H₃₀N₂O₃

SMILES:

O(C)c1ccccc1N1CCN(CC1)CCOCCOc1c2c(ccc1)cccc2

InChI:

InChI=1/C25H30N2O3/c1-28-25-11-5-4-10-23(25)27-15-13-26(14-16-27)17-18-29-19-20-30-24-12-6-8-21-7-2-3-9-22(21)24/h2-12H,13-20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.578 kcal/mol

Physical Properties
Molecular Weight: 406.526 g/mol	logS: -5.27464	SlogP: 4.066	Reactive groups: 0

Topological Properties
Globularity: 0.0904154	Sterimol/B1: 4.0937	Sterimol/B2: 4.89839	Sterimol/B3: 5.18041
Sterimol/B4: 6.16449	Sterimol/L: 19.6138

Surface and Volume Properties
Accessible surface: 752.53	Positive charged surface: 556.521	Negative charged surface: 185.611	Volume: 415.625
Hydrophobic surface: 734.061	Hydrophilic surface: 18.469

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

MMs01894081
IBS-ZINC04794768