MMsINC Database Search


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MMsINC code: MMs01738761

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)\C=N\c1ccccc1)C

InChI:

InChI=1/C20H18N2O2/c1-14-18(20(23)24-2)19(15-9-5-3-6-10-15)17(22-14)13-21-16-11-7-4-8-12-16/h3-13,22H,1-2H3/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7298 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.02726	SlogP: 4.52732	Reactive groups: 0

Topological Properties
Globularity: 0.0685035	Sterimol/B1: 2.4661	Sterimol/B2: 3.06222	Sterimol/B3: 3.93523
Sterimol/B4: 9.3158	Sterimol/L: 16.2224

Surface and Volume Properties
Accessible surface: 589.681	Positive charged surface: 374.664	Negative charged surface: 215.017	Volume: 319.25
Hydrophobic surface: 511.118	Hydrophilic surface: 78.563

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

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Ions/Tautomers related molecules: no related molecules available.