MMsINC Database Search


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

MMsINC code: MMs00746362

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(CCCCOc1c2ncccc2ccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H23NO2/c1-16-10-11-19(15-17(16)2)23-13-3-4-14-24-20-9-5-7-18-8-6-12-22-21(18)20/h5-12,15H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0935 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -5.2199	SlogP: 5.08964	Reactive groups: 0

Topological Properties
Globularity: 0.00626946	Sterimol/B1: 2.38149	Sterimol/B2: 2.51206	Sterimol/B3: 3.6902
Sterimol/B4: 6.29541	Sterimol/L: 20.626

Surface and Volume Properties
Accessible surface: 642.008	Positive charged surface: 422.177	Negative charged surface: 214.521	Volume: 336.625
Hydrophobic surface: 611.43	Hydrophilic surface: 30.578

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.