MMsINC Database Search


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

MMsINC code: MMs02223348

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O1CN(CC(C)(C)C1OCC)CCc1ccccc1

InChI:

InChI=1/C16H25NO2/c1-4-18-15-16(2,3)12-17(13-19-15)11-10-14-8-6-5-7-9-14/h5-9,15H,4,10-13H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7066 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -2.27067	SlogP: 2.90757	Reactive groups: 0

Topological Properties
Globularity: 0.0650783	Sterimol/B1: 2.46196	Sterimol/B2: 2.72338	Sterimol/B3: 4.27967
Sterimol/B4: 6.15843	Sterimol/L: 17.0953

Surface and Volume Properties
Accessible surface: 543.544	Positive charged surface: 389.744	Negative charged surface: 153.8	Volume: 285.125
Hydrophobic surface: 470.616	Hydrophilic surface: 72.928

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.