MMsINC Database Search


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MMsINC code: MMs00832270

Type: Ionized
Formula: C₂₂H₂₂NO₂-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0514 kcal/mol

Physical Properties
Molecular Weight: 332.423 g/mol	logS: -5.73037	SlogP: 3.69756	Reactive groups: 0

Topological Properties
Globularity: 0.115149	Sterimol/B1: 2.56652	Sterimol/B2: 3.09995	Sterimol/B3: 4.21861
Sterimol/B4: 10.8257	Sterimol/L: 15.6878

Surface and Volume Properties
Accessible surface: 615.555	Positive charged surface: 371.357	Negative charged surface: 244.198	Volume: 346
Hydrophobic surface: 491.409	Hydrophilic surface: 124.146

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:

MMs00832269
CHEMDIV-ZINC00094865