MMsINC Database Search


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

MMsINC code: MMs02999943

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3645 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.73072	SlogP: 4.10394	Reactive groups: 0

Topological Properties
Globularity: 0.01543	Sterimol/B1: 2.46035	Sterimol/B2: 2.83968	Sterimol/B3: 5.06459
Sterimol/B4: 5.8475	Sterimol/L: 15.8049

Surface and Volume Properties
Accessible surface: 535.758	Positive charged surface: 299.192	Negative charged surface: 231.204	Volume: 278.875
Hydrophobic surface: 488.355	Hydrophilic surface: 47.403

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.