MMsINC Database Search


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

MMsINC code: MMs01128843

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(N(CC)c1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H16N2O/c1-2-20(15-9-4-3-5-10-15)18(21)17-13-12-14-8-6-7-11-16(14)19-17/h3-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.676 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.31755	SlogP: 3.9015	Reactive groups: 0

Topological Properties
Globularity: 0.0202687	Sterimol/B1: 2.08122	Sterimol/B2: 2.43868	Sterimol/B3: 3.41942
Sterimol/B4: 6.59823	Sterimol/L: 16.1641

Surface and Volume Properties
Accessible surface: 489.854	Positive charged surface: 275.39	Negative charged surface: 209.567	Volume: 276
Hydrophobic surface: 438.078	Hydrophilic surface: 51.776

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.