MMsINC Database Search


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MMsINC code: MMs00832256

Type: Ionized
Formula: C₂₂H₂₂NO₂-

SMILES:

O=C([O-])CCc1n(c(cc1)-c1ccc(cc1)C)-c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5879 kcal/mol

Physical Properties
Molecular Weight: 332.423 g/mol	logS: -5.37562	SlogP: 3.75203	Reactive groups: 0

Topological Properties
Globularity: 0.160387	Sterimol/B1: 3.84092	Sterimol/B2: 4.44593	Sterimol/B3: 5.63371
Sterimol/B4: 6.52311	Sterimol/L: 15.6975

Surface and Volume Properties
Accessible surface: 594.799	Positive charged surface: 355.43	Negative charged surface: 239.37	Volume: 343.75
Hydrophobic surface: 496.194	Hydrophilic surface: 98.605

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:

MMs00832255
CHEMDIV-ZINC00094836