MMsINC Database Search


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MMsINC code: MMs00918258

Type: Neutral
Formula: C₂₃H₁₈N₂O

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C23H18N2O/c26-23-20-13-7-8-14-21(20)24-22(16-15-18-9-3-1-4-10-18)25(23)17-19-11-5-2-6-12-19/h1-16H,17H2/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9809 kcal/mol

Physical Properties
Molecular Weight: 338.41 g/mol	logS: -6.12708	SlogP: 5.3524	Reactive groups: 0

Topological Properties
Globularity: 0.0820501	Sterimol/B1: 2.21961	Sterimol/B2: 2.26308	Sterimol/B3: 5.33716
Sterimol/B4: 10.1089	Sterimol/L: 16.1737

Surface and Volume Properties
Accessible surface: 598.019	Positive charged surface: 316.403	Negative charged surface: 281.616	Volume: 339.375
Hydrophobic surface: 552.466	Hydrophilic surface: 45.553

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.