MMsINC Database Search


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

MMsINC code: MMs00157293

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H26N2O2/c26-22(18-27-23-11-10-19-6-4-5-7-20(19)16-23)17-24-12-14-25(15-13-24)21-8-2-1-3-9-21/h1-11,16,22,26H,12-15,17-18H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.828 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -4.87908	SlogP: 3.4017	Reactive groups: 0

Topological Properties
Globularity: 0.017075	Sterimol/B1: 3.34936	Sterimol/B2: 3.43529	Sterimol/B3: 3.63074
Sterimol/B4: 5.0302	Sterimol/L: 22.6339

Surface and Volume Properties
Accessible surface: 677.116	Positive charged surface: 437.162	Negative charged surface: 229.864	Volume: 367.5
Hydrophobic surface: 614.283	Hydrophilic surface: 62.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00157294
ASINEX-ZINC00755749