MMsINC Database Search


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

MMsINC code: MMs00840152

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O1CCc2c(cccc2)C1CNCc1ccccc1

InChI:

InChI=1/C17H19NO/c1-2-6-14(7-3-1)12-18-13-17-16-9-5-4-8-15(16)10-11-19-17/h1-9,17-18H,10-13H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2297 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.21979	SlogP: 3.45207	Reactive groups: 0

Topological Properties
Globularity: 0.0528678	Sterimol/B1: 2.98878	Sterimol/B2: 3.68772	Sterimol/B3: 4.51409
Sterimol/B4: 5.18573	Sterimol/L: 16.1376

Surface and Volume Properties
Accessible surface: 517.036	Positive charged surface: 338.222	Negative charged surface: 178.814	Volume: 268.625
Hydrophobic surface: 489.791	Hydrophilic surface: 27.245

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

MMs00840153
CHEMDIV-ZINC00209539