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MMsINC code: MMs01526887

Type: Ionized
Formula: C₂₂H₁₈NO₂-

SMILES:

O=C([O-])c1c2c(nc3c1cccc3)/C(/CCC2)=C/c1ccc(cc1)C

InChI:

InChI=1/C22H19NO2/c1-14-9-11-15(12-10-14)13-16-5-4-7-18-20(22(24)25)17-6-2-3-8-19(17)23-21(16)18/h2-3,6,8-13H,4-5,7H2,1H3,(H,24,25)/p-1/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8014 kcal/mol

Physical Properties
Molecular Weight: 328.391 g/mol	logS: -5.66799	SlogP: 3.78359	Reactive groups: 0

Topological Properties
Globularity: 0.0480953	Sterimol/B1: 3.60656	Sterimol/B2: 3.67668	Sterimol/B3: 5.02277
Sterimol/B4: 5.79652	Sterimol/L: 17.0741

Surface and Volume Properties
Accessible surface: 583.402	Positive charged surface: 330.74	Negative charged surface: 247.234	Volume: 325.125
Hydrophobic surface: 493.145	Hydrophilic surface: 90.257

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01526886
ENAMINE-ZINC03885008