MMsINC Database Search


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

MMsINC code: MMs00836320

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O1CCc2c(cccc2)C1CNC(=O)c1ccccc1

InChI:

InChI=1/C17H17NO2/c19-17(14-7-2-1-3-8-14)18-12-16-15-9-5-4-6-13(15)10-11-20-16/h1-9,16H,10-12H2,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.607 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.62542	SlogP: 2.82587	Reactive groups: 0

Topological Properties
Globularity: 0.0296143	Sterimol/B1: 2.83264	Sterimol/B2: 3.325	Sterimol/B3: 4.37516
Sterimol/B4: 5.13496	Sterimol/L: 16.2786

Surface and Volume Properties
Accessible surface: 516.335	Positive charged surface: 313.389	Negative charged surface: 202.946	Volume: 268.375
Hydrophobic surface: 469.417	Hydrophilic surface: 46.918

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.