MMsINC Database Search


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MMsINC code: MMs03072075

Type: Ionized
Formula: C₂₂H₂₂NO₂-

SMILES:

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

InChI:

InChI=1/C22H23NO2/c1-5-14-6-8-15(9-7-14)20-13-18(21(24)25)17-12-16(22(2,3)4)10-11-19(17)23-20/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)=84.9114 kcal/mol

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

Topological Properties
Globularity: 0.0317038	Sterimol/B1: 2.8657	Sterimol/B2: 3.94277	Sterimol/B3: 4.42203
Sterimol/B4: 6.16865	Sterimol/L: 18.8193

Surface and Volume Properties
Accessible surface: 613.782	Positive charged surface: 354.741	Negative charged surface: 248.793	Volume: 342.375
Hydrophobic surface: 446.914	Hydrophilic surface: 166.868

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

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Parent related molecule:

MMs03072074
PUBCHEM-ZINC03757513