MMsINC Database Search


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

MMsINC code: MMs03005508

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C/1N(NC(=C)\C\1=C/c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C19H18N2O/c1-13-4-8-16(9-5-13)12-18-15(3)20-21(19(18)22)17-10-6-14(2)7-11-17/h4-12,20H,3H2,1-2H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.924 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -5.12004	SlogP: 3.75194	Reactive groups: 1

Topological Properties
Globularity: 0.0222162	Sterimol/B1: 2.79391	Sterimol/B2: 3.2011	Sterimol/B3: 3.31013
Sterimol/B4: 4.83867	Sterimol/L: 18.1811

Surface and Volume Properties
Accessible surface: 543.765	Positive charged surface: 317.97	Negative charged surface: 225.795	Volume: 296.75
Hydrophobic surface: 467.597	Hydrophilic surface: 76.168

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.