MMsINC Database Search


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

MMsINC code: MMs03210748

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O(CCCOc1ncccc1)c1ccc(cc1)CC(CC)CC

InChI:

InChI=1/C20H27NO2/c1-3-17(4-2)16-18-9-11-19(12-10-18)22-14-7-15-23-20-8-5-6-13-21-20/h5-6,8-13,17H,3-4,7,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0383 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -5.58489	SlogP: 4.90817	Reactive groups: 0

Topological Properties
Globularity: 0.0271512	Sterimol/B1: 2.37031	Sterimol/B2: 2.39154	Sterimol/B3: 4.8706
Sterimol/B4: 7.15321	Sterimol/L: 21.3822

Surface and Volume Properties
Accessible surface: 638.854	Positive charged surface: 454.322	Negative charged surface: 184.532	Volume: 337.875
Hydrophobic surface: 569.977	Hydrophilic surface: 68.877

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.