MMsINC Database Search


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

MMsINC code: MMs02708080

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1OC)CNc1ccc(N(C)C)cc1

InChI:

InChI=1/C17H22N2O2/c1-19(2)15-8-6-14(7-9-15)18-12-13-5-10-16(20-3)17(11-13)21-4/h5-11,18H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.412 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -2.97741	SlogP: 3.6483	Reactive groups: 0

Topological Properties
Globularity: 0.0614364	Sterimol/B1: 2.55619	Sterimol/B2: 3.72785	Sterimol/B3: 4.79099
Sterimol/B4: 5.76695	Sterimol/L: 18.3115

Surface and Volume Properties
Accessible surface: 582.347	Positive charged surface: 461.27	Negative charged surface: 121.077	Volume: 295.625
Hydrophobic surface: 546.008	Hydrophilic surface: 36.339

Pharmacophoric Properties
Hydrogen bond donors: 1	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.