MMsINC Database Search


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MMsINC code: MMs03071173

Type: Ionized
Formula: C₂₂H₂₂NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2C)C)-c1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6266 kcal/mol

Physical Properties
Molecular Weight: 332.423 g/mol	logS: -7.25242	SlogP: 4.17964	Reactive groups: 0

Topological Properties
Globularity: 0.0316943	Sterimol/B1: 3.22402	Sterimol/B2: 3.65307	Sterimol/B3: 4.8759
Sterimol/B4: 6.49856	Sterimol/L: 17.5908

Surface and Volume Properties
Accessible surface: 604.593	Positive charged surface: 343.288	Negative charged surface: 250.592	Volume: 343.125
Hydrophobic surface: 465.46	Hydrophilic surface: 139.133

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:

MMs03071172
PUBCHEM-ZINC03756477