MMsINC Database Search


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MMsINC code: MMs03187767

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

O=C(\C=C\c1ccncc1)c1ccc(cc1)C(=O)\C=C\c1ccncc1

InChI:

InChI=1/C22H16N2O2/c25-21(7-1-17-9-13-23-14-10-17)19-3-5-20(6-4-19)22(26)8-2-18-11-15-24-16-12-18/h1-16H/b7-1+,8-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.23 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -4.02586	SlogP: 4.2688	Reactive groups: 1

Topological Properties
Globularity: 3.36821e-07	Sterimol/B1: 2.10227	Sterimol/B2: 2.1034	Sterimol/B3: 2.42015
Sterimol/B4: 8.5838	Sterimol/L: 20.5979

Surface and Volume Properties
Accessible surface: 620.354	Positive charged surface: 360.964	Negative charged surface: 259.389	Volume: 335.375
Hydrophobic surface: 522.43	Hydrophilic surface: 97.924

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: no related molecules available.