MMsINC Database Search


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MMsINC code: MMs01566476

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

Oc1ccc(cc1)/C(=N\N=C(c1ccccc1)c1ccccc1)/C

InChI:

InChI=1/C21H18N2O/c1-16(17-12-14-20(24)15-13-17)22-23-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,24H,1H3/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.891 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -5.50381	SlogP: 4.6538	Reactive groups: 0

Topological Properties
Globularity: 0.0236158	Sterimol/B1: 2.33683	Sterimol/B2: 2.58625	Sterimol/B3: 3.15111
Sterimol/B4: 9.39453	Sterimol/L: 16.6531

Surface and Volume Properties
Accessible surface: 590.96	Positive charged surface: 328.893	Negative charged surface: 262.067	Volume: 321.5
Hydrophobic surface: 519.921	Hydrophilic surface: 71.039

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.