MMsINC Database Search


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

MMsINC code: MMs00113003

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(NCc1cccnc1)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8921 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.46715	SlogP: 3.945	Reactive groups: 0

Topological Properties
Globularity: 0.0259707	Sterimol/B1: 3.43522	Sterimol/B2: 3.50496	Sterimol/B3: 3.72991
Sterimol/B4: 5.8681	Sterimol/L: 17.7526

Surface and Volume Properties
Accessible surface: 560.221	Positive charged surface: 315.638	Negative charged surface: 233.512	Volume: 291.875
Hydrophobic surface: 497.024	Hydrophilic surface: 63.197

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.