MMsINC Database Search


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

MMsINC code: MMs02651164

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)c1ccccc1

InChI:

InChI=1/C19H16N2O/c22-19(17-4-2-1-3-5-17)21-18-8-6-15(7-9-18)14-16-10-12-20-13-11-16/h1-13H,14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5698 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.21311	SlogP: 3.92467	Reactive groups: 0

Topological Properties
Globularity: 0.0520977	Sterimol/B1: 3.44831	Sterimol/B2: 3.4954	Sterimol/B3: 4.01883
Sterimol/B4: 4.27246	Sterimol/L: 17.3105

Surface and Volume Properties
Accessible surface: 543.134	Positive charged surface: 338.038	Negative charged surface: 205.097	Volume: 290.375
Hydrophobic surface: 490.485	Hydrophilic surface: 52.649

Pharmacophoric Properties
Hydrogen bond donors: 1	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.