MMsINC Database Search


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

MMsINC code: MMs02707894

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

O=C/1N(c2c(cccc2)\C\1=C/c1cc([nH]c1C)C)c1ccccc1

InChI:

InChI=1/C21H18N2O/c1-14-12-16(15(2)22-14)13-19-18-10-6-7-11-20(18)23(21(19)24)17-8-4-3-5-9-17/h3-13,22H,1-2H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.559 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -4.78055	SlogP: 4.85044	Reactive groups: 0

Topological Properties
Globularity: 0.0665546	Sterimol/B1: 2.40836	Sterimol/B2: 3.56891	Sterimol/B3: 4.41102
Sterimol/B4: 6.80779	Sterimol/L: 16.3928

Surface and Volume Properties
Accessible surface: 566.083	Positive charged surface: 326.946	Negative charged surface: 239.137	Volume: 317.25
Hydrophobic surface: 498.216	Hydrophilic surface: 67.867

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.