MMsINC Database Search


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MMsINC code: MMs00117584

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1ccc(\N=C\c3cccc(C)c3O)cc1)cc(cc2)C

InChI:

InChI=1/C22H18N2O2/c1-14-6-11-20-19(12-14)24-22(26-20)16-7-9-18(10-8-16)23-13-17-5-3-4-15(2)21(17)25/h3-13,25H,1-2H3/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2611 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -6.89773	SlogP: 5.56784	Reactive groups: 0

Topological Properties
Globularity: 0.0123931	Sterimol/B1: 2.98953	Sterimol/B2: 3.21764	Sterimol/B3: 3.22711
Sterimol/B4: 5.12968	Sterimol/L: 21.0718

Surface and Volume Properties
Accessible surface: 637.364	Positive charged surface: 377.419	Negative charged surface: 259.945	Volume: 339.125
Hydrophobic surface: 555.09	Hydrophilic surface: 82.274

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.