MMsINC Database Search


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MMsINC code: MMs03086911

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

O=C(\C=C\c1ncccc1)c1ccc(cc1)C(=O)\C=C\c1ncccc1

InChI:

InChI=1/C22H16N2O2/c25-21(13-11-19-5-1-3-15-23-19)17-7-9-18(10-8-17)22(26)14-12-20-6-2-4-16-24-20/h1-16H/b13-11+,14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.536 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -4.3317	SlogP: 4.2688	Reactive groups: 1

Topological Properties
Globularity: 1.85623e-07	Sterimol/B1: 2.09903	Sterimol/B2: 2.10247	Sterimol/B3: 3.61699
Sterimol/B4: 7.3753	Sterimol/L: 20.6471

Surface and Volume Properties
Accessible surface: 641.714	Positive charged surface: 348.873	Negative charged surface: 292.841	Volume: 336.75
Hydrophobic surface: 544.57	Hydrophilic surface: 97.144

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03086912
PUBCHEM-ZINC04007398