MMsINC Database Search


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MMsINC code: MMs02262684

Type: Ionized
Formula: C₂₂H₂₀NO₂-

SMILES:

O=C([O-])CCc1n2c(CCC2)c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H21NO2/c24-20(25)14-13-19-22(17-10-5-2-6-11-17)21(16-8-3-1-4-9-16)18-12-7-15-23(18)19/h1-6,8-11H,7,12-15H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8797 kcal/mol

Physical Properties
Molecular Weight: 330.407 g/mol	logS: -5.43959	SlogP: 3.71714	Reactive groups: 0

Topological Properties
Globularity: 0.157101	Sterimol/B1: 3.62612	Sterimol/B2: 3.87629	Sterimol/B3: 6.39031
Sterimol/B4: 7.14782	Sterimol/L: 14.9091

Surface and Volume Properties
Accessible surface: 587.232	Positive charged surface: 360.824	Negative charged surface: 226.408	Volume: 335.5
Hydrophobic surface: 483.81	Hydrophilic surface: 103.422

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

search links for this molecule:

Parent related molecule:

MMs02262683
NCID-ZINC01612272