MMsINC Database Search


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

MMsINC code: MMs02711122

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3cc(cc(c3)C)C)cc1)cccc2

InChI:

InChI=1/C22H18N2O2/c1-14-11-15(2)13-17(12-14)21(25)23-18-9-7-16(8-10-18)22-24-19-5-3-4-6-20(19)26-22/h3-13H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0207 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -7.61838	SlogP: 5.36394	Reactive groups: 0

Topological Properties
Globularity: 0.0109385	Sterimol/B1: 2.29323	Sterimol/B2: 2.56783	Sterimol/B3: 3.67761
Sterimol/B4: 7.24084	Sterimol/L: 20.3027

Surface and Volume Properties
Accessible surface: 634.076	Positive charged surface: 363.195	Negative charged surface: 270.881	Volume: 334.5
Hydrophobic surface: 558.25	Hydrophilic surface: 75.826

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.