MMsINC Database Search


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MMsINC code: MMs00832260

Type: Ionized
Formula: C₂₂H₂₂NO₂-

SMILES:

O=C([O-])CCc1n(c(cc1)-c1ccc(cc1)C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H23NO2/c1-15-4-7-18(8-5-15)21-12-10-19(11-13-22(24)25)23(21)20-9-6-16(2)17(3)14-20/h4-10,12,14H,11,13H2,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9085 kcal/mol

Physical Properties
Molecular Weight: 332.423 g/mol	logS: -5.68907	SlogP: 3.75203	Reactive groups: 0

Topological Properties
Globularity: 0.14127	Sterimol/B1: 3.53216	Sterimol/B2: 3.97894	Sterimol/B3: 5.46899
Sterimol/B4: 6.74888	Sterimol/L: 15.6855

Surface and Volume Properties
Accessible surface: 602.942	Positive charged surface: 354.114	Negative charged surface: 248.828	Volume: 344.625
Hydrophobic surface: 502.287	Hydrophilic surface: 100.655

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00832259
CHEMDIV-ZINC00094847