MMsINC Database Search


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

MMsINC code: MMs01430082

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(Nc1cc2c(cc1)cccc2)CN(C)c1ccccc1

InChI:

InChI=1/C19H18N2O/c1-21(18-9-3-2-4-10-18)14-19(22)20-17-12-11-15-7-5-6-8-16(15)13-17/h2-13H,14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.773 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -5.1866	SlogP: 3.9147	Reactive groups: 0

Topological Properties
Globularity: 0.120092	Sterimol/B1: 2.44023	Sterimol/B2: 2.69366	Sterimol/B3: 6.00138
Sterimol/B4: 6.3735	Sterimol/L: 15.8834

Surface and Volume Properties
Accessible surface: 548.102	Positive charged surface: 330.599	Negative charged surface: 206.821	Volume: 297.25
Hydrophobic surface: 507.658	Hydrophilic surface: 40.444

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