MMsINC Database Search


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

MMsINC code: MMs01122242

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O(CC(=O)N(Cc1n(ccc1)C)CCC)c1ccccc1

InChI:

InChI=1/C17H22N2O2/c1-3-11-19(13-15-8-7-12-18(15)2)17(20)14-21-16-9-5-4-6-10-16/h4-10,12H,3,11,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0239 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -2.28887	SlogP: 3.4683	Reactive groups: 0

Topological Properties
Globularity: 0.0855234	Sterimol/B1: 2.32838	Sterimol/B2: 3.65665	Sterimol/B3: 3.70588
Sterimol/B4: 9.32934	Sterimol/L: 15.3397

Surface and Volume Properties
Accessible surface: 552.174	Positive charged surface: 349.723	Negative charged surface: 202.451	Volume: 298.25
Hydrophobic surface: 466.235	Hydrophilic surface: 85.939

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.