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MMsINC code: MMs01526885

Type: Ionized
Formula: C₂₁H₁₆NO₂-

SMILES:

O=C([O-])c1c2c(nc3c1cccc3)/C(/CCC2)=C/c1ccccc1

InChI:

InChI=1/C21H17NO2/c23-21(24)19-16-10-4-5-12-18(16)22-20-15(9-6-11-17(19)20)13-14-7-2-1-3-8-14/h1-5,7-8,10,12-13H,6,9,11H2,(H,23,24)/p-1/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5226 kcal/mol

Physical Properties
Molecular Weight: 314.364 g/mol	logS: -5.19407	SlogP: 3.47517	Reactive groups: 0

Topological Properties
Globularity: 0.0609979	Sterimol/B1: 3.62198	Sterimol/B2: 3.66448	Sterimol/B3: 4.60681
Sterimol/B4: 6.00191	Sterimol/L: 16.2261

Surface and Volume Properties
Accessible surface: 552.619	Positive charged surface: 300.748	Negative charged surface: 247.146	Volume: 308.625
Hydrophobic surface: 463.107	Hydrophilic surface: 89.512

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:

MMs01526884
ENAMINE-ZINC03885007