MMsINC Database Search


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

MMsINC code: MMs02893576

Type: Ionized
Formula: C₂₂H₂₂NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)CC)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H23NO2/c1-5-14-6-11-19-17(12-14)18(21(24)25)13-20(23-19)15-7-9-16(10-8-15)22(2,3)4/h6-13H,5H2,1-4H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0961 kcal/mol

Physical Properties
Molecular Weight: 332.423 g/mol	logS: -7.60717	SlogP: 4.12517	Reactive groups: 0

Topological Properties
Globularity: 0.0320426	Sterimol/B1: 2.7333	Sterimol/B2: 3.37976	Sterimol/B3: 4.32821
Sterimol/B4: 6.61669	Sterimol/L: 18.7816

Surface and Volume Properties
Accessible surface: 612.931	Positive charged surface: 353.243	Negative charged surface: 249.948	Volume: 345.125
Hydrophobic surface: 444.568	Hydrophilic surface: 168.363

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02893575
PUBCHEM-ZINC02525943