MMsINC Database Search


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MMsINC code: MMs02547299

Type: Ionized
Formula: C₂₂H₁₅N₂O₂-

SMILES:

O=C([O-])\C=C\c1n2c(nc1-c1ccc(cc1)-c1ccccc1)C=CC=C2

InChI:

InChI=1/C22H16N2O2/c25-21(26)14-13-19-22(23-20-8-4-5-15-24(19)20)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-15H,(H,25,26)/p-1/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6342 kcal/mol

Physical Properties
Molecular Weight: 339.374 g/mol	logS: -6.32587	SlogP: 3.4777	Reactive groups: 0

Topological Properties
Globularity: 0.0235854	Sterimol/B1: 2.9008	Sterimol/B2: 3.28519	Sterimol/B3: 4.84196
Sterimol/B4: 6.66417	Sterimol/L: 18.1762

Surface and Volume Properties
Accessible surface: 602.737	Positive charged surface: 298.456	Negative charged surface: 299.148	Volume: 333.625
Hydrophobic surface: 486.677	Hydrophilic surface: 116.06

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

search links for this molecule:

Parent related molecule:

MMs02547298
OAKWOOD-ZINC02599587