MMsINC Database Search


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

MMsINC code: MMs03021186

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

o1c(c(nc1CN(C)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H18N2O/c1-20(2)13-16-19-17(14-9-5-3-6-10-14)18(21-16)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7182 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.69304	SlogP: 4.3366	Reactive groups: 0

Topological Properties
Globularity: 0.0816841	Sterimol/B1: 2.66386	Sterimol/B2: 4.03663	Sterimol/B3: 5.00659
Sterimol/B4: 6.99185	Sterimol/L: 13.565

Surface and Volume Properties
Accessible surface: 534.191	Positive charged surface: 369.879	Negative charged surface: 164.311	Volume: 286.25
Hydrophobic surface: 499.833	Hydrophilic surface: 34.358

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.