MMsINC Database Search


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MMsINC code: MMs00067779

Type: Neutral
Formula: C₂₂H₁₈N₂O

SMILES:

O(c1ccc(\N=C\c2c3c([nH]c2C)cccc3)cc1)c1ccccc1

InChI:

InChI=1/C22H18N2O/c1-16-21(20-9-5-6-10-22(20)24-16)15-23-17-11-13-19(14-12-17)25-18-7-3-2-4-8-18/h2-15,24H,1H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2 kcal/mol

Physical Properties
Molecular Weight: 326.399 g/mol	logS: -5.69562	SlogP: 6.01922	Reactive groups: 0

Topological Properties
Globularity: 0.0230785	Sterimol/B1: 2.14293	Sterimol/B2: 2.73567	Sterimol/B3: 3.59751
Sterimol/B4: 8.4705	Sterimol/L: 18.6123

Surface and Volume Properties
Accessible surface: 610.458	Positive charged surface: 344.014	Negative charged surface: 260.88	Volume: 329.75
Hydrophobic surface: 569.706	Hydrophilic surface: 40.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.