MMsINC Database Search


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

MMsINC code: MMs01147132

Type: Neutral
Formula: C₂₆H₃₂N₂O₃

SMILES:

O(C(=O)c1ccccc1CN(Cc1n(ccc1)Cc1ccccc1C)CCCOC)C

InChI:

InChI=1/C26H32N2O3/c1-21-10-4-5-11-22(21)19-28-16-8-13-24(28)20-27(15-9-17-30-2)18-23-12-6-7-14-25(23)26(29)31-3/h4-8,10-14,16H,9,15,17-20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.902 kcal/mol

Physical Properties
Molecular Weight: 420.553 g/mol	logS: -4.48234	SlogP: 5.46932	Reactive groups: 0

Topological Properties
Globularity: 0.294772	Sterimol/B1: 4.843	Sterimol/B2: 5.85378	Sterimol/B3: 6.84747
Sterimol/B4: 8.77063	Sterimol/L: 15.1191

Surface and Volume Properties
Accessible surface: 700.183	Positive charged surface: 476.519	Negative charged surface: 223.664	Volume: 435.75
Hydrophobic surface: 651.4	Hydrophilic surface: 48.783

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs01147133
COMGENEX-ZINC04570817