MMsINC Database Search


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MMsINC code: MMs00853788

Type: Ionized
Formula: C₂₂H₂₂NO₂-

SMILES:

O=C([O-])CCc1n(CCc2ccccc2)c(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H23NO2/c1-17-7-9-19(10-8-17)21-13-11-20(12-14-22(24)25)23(21)16-15-18-5-3-2-4-6-18/h2-11,13H,12,14-16H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5911 kcal/mol

Physical Properties
Molecular Weight: 332.423 g/mol	logS: -4.74674	SlogP: 3.65506	Reactive groups: 0

Topological Properties
Globularity: 0.102638	Sterimol/B1: 3.37768	Sterimol/B2: 4.14578	Sterimol/B3: 4.91687
Sterimol/B4: 8.42645	Sterimol/L: 16.0548

Surface and Volume Properties
Accessible surface: 606.39	Positive charged surface: 343.972	Negative charged surface: 262.418	Volume: 345.25
Hydrophobic surface: 511.954	Hydrophilic surface: 94.436

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:

MMs00853787
CHEMDIV-ZINC00470264