MMsINC Database Search


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

MMsINC code: MMs03169055

Type: Neutral
Formula: C₁₇H₂₂N₂

SMILES:

N(C)(C)c1ccc(cc1)CNc1ccc(cc1)CC

InChI:

InChI=1/C17H22N2/c1-4-14-5-9-16(10-6-14)18-13-15-7-11-17(12-8-15)19(2)3/h5-12,18H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8408 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -3.86579	SlogP: 4.19347	Reactive groups: 0

Topological Properties
Globularity: 0.0445202	Sterimol/B1: 2.70923	Sterimol/B2: 3.64559	Sterimol/B3: 3.65729
Sterimol/B4: 4.60824	Sterimol/L: 18.1667

Surface and Volume Properties
Accessible surface: 550.53	Positive charged surface: 395.572	Negative charged surface: 154.958	Volume: 283.25
Hydrophobic surface: 508.59	Hydrophilic surface: 41.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.