MMsINC Database Search


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

MMsINC code: MMs00869588

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O(CCCn1c2c(nc1CC(C)(C)C)cccc2)c1ccccc1

InChI:

InChI=1/C21H26N2O/c1-21(2,3)16-20-22-18-12-7-8-13-19(18)23(20)14-9-15-24-17-10-5-4-6-11-17/h4-8,10-13H,9,14-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5026 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -5.4848	SlogP: 5.36037	Reactive groups: 0

Topological Properties
Globularity: 0.0755781	Sterimol/B1: 3.58758	Sterimol/B2: 3.70725	Sterimol/B3: 3.83794
Sterimol/B4: 8.86269	Sterimol/L: 16.3391

Surface and Volume Properties
Accessible surface: 621.359	Positive charged surface: 391.628	Negative charged surface: 229.731	Volume: 345
Hydrophobic surface: 550.295	Hydrophilic surface: 71.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.