MMsINC Database Search


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

MMsINC code: MMs03210751

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O(CCOc1nccc(c1)C)c1ccc(cc1)CC(CC)CC

InChI:

InChI=1/C20H27NO2/c1-4-17(5-2)15-18-6-8-19(9-7-18)22-12-13-23-20-14-16(3)10-11-21-20/h6-11,14,17H,4-5,12-13,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6257 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -5.85704	SlogP: 4.82649	Reactive groups: 0

Topological Properties
Globularity: 0.026945	Sterimol/B1: 2.50982	Sterimol/B2: 2.53539	Sterimol/B3: 4.15058
Sterimol/B4: 6.53109	Sterimol/L: 19.8865

Surface and Volume Properties
Accessible surface: 644.382	Positive charged surface: 460.455	Negative charged surface: 183.927	Volume: 338
Hydrophobic surface: 575.668	Hydrophilic surface: 68.714

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.