MMsINC Database Search


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

MMsINC code: MMs00917274

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

Oc1c2c(nc3c1cccc3)C(CCC2)CCCCC

InChI:

InChI=1/C18H23NO/c1-2-3-4-8-13-9-7-11-15-17(13)19-16-12-6-5-10-14(16)18(15)20/h5-6,10,12-13H,2-4,7-9,11H2,1H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1744 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -4.96293	SlogP: 4.94057	Reactive groups: 0

Topological Properties
Globularity: 0.0391271	Sterimol/B1: 2.5699	Sterimol/B2: 3.57404	Sterimol/B3: 4.33196
Sterimol/B4: 7.20827	Sterimol/L: 16.1446

Surface and Volume Properties
Accessible surface: 536.48	Positive charged surface: 384.84	Negative charged surface: 146.512	Volume: 288.625
Hydrophobic surface: 465.725	Hydrophilic surface: 70.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.