MMsINC Database Search


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

MMsINC code: MMs03523996

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

o1cc(nc1\N=C\C=C\c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H16N2O/c1-15-9-11-17(12-10-15)18-14-22-19(21-18)20-13-5-8-16-6-3-2-4-7-16/h2-14H,1H3/b8-5+,20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2474 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -6.10081	SlogP: 5.06572	Reactive groups: 0

Topological Properties
Globularity: 0.00127729	Sterimol/B1: 2.10282	Sterimol/B2: 2.51212	Sterimol/B3: 3.4903
Sterimol/B4: 4.97586	Sterimol/L: 20.8403

Surface and Volume Properties
Accessible surface: 587.571	Positive charged surface: 311.571	Negative charged surface: 276	Volume: 295.5
Hydrophobic surface: 521.232	Hydrophilic surface: 66.339

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.