MMsINC Database Search


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

MMsINC code: MMs01791675

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C/1N2C(Cc3c(C2)cccc3)C(=O)N\C\1=C/c1ccccc1

InChI:

InChI=1/C19H16N2O2/c22-18-17-11-14-8-4-5-9-15(14)12-21(17)19(23)16(20-18)10-13-6-2-1-3-7-13/h1-10,17H,11-12H2,(H,20,22)/b16-10-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.173 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.26957	SlogP: 2.37717	Reactive groups: 0

Topological Properties
Globularity: 0.0390206	Sterimol/B1: 2.49468	Sterimol/B2: 3.24517	Sterimol/B3: 4.06319
Sterimol/B4: 5.09542	Sterimol/L: 16.6807

Surface and Volume Properties
Accessible surface: 527.097	Positive charged surface: 296.254	Negative charged surface: 230.843	Volume: 289.875
Hydrophobic surface: 441.32	Hydrophilic surface: 85.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.