MMsINC Database Search


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

MMsINC code: MMs00704512

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC1(c2c(NC1=O)cc(cc2C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16N2O2/c1-10-7-11(2)16-15(8-10)20-17(21)18(16,22)13-9-19-14-6-4-3-5-12(13)14/h3-9,19,22H,1-2H3,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.264 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.51247	SlogP: 3.28424	Reactive groups: 0

Topological Properties
Globularity: 0.292298	Sterimol/B1: 3.08834	Sterimol/B2: 3.98469	Sterimol/B3: 5.77029
Sterimol/B4: 5.98267	Sterimol/L: 13.1854

Surface and Volume Properties
Accessible surface: 504.156	Positive charged surface: 287.622	Negative charged surface: 214.118	Volume: 280.25
Hydrophobic surface: 364.691	Hydrophilic surface: 139.465

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.