MMsINC Database Search


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MMsINC code: MMs00363538

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1ccc(\N=C\c3cccc(C)c3O)cc1O)cc(cc2)C

InChI:

InChI=1/C22H18N2O3/c1-13-6-9-20-18(10-13)24-22(27-20)17-8-7-16(11-19(17)25)23-12-15-5-3-4-14(2)21(15)26/h3-12,25-26H,1-2H3/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8717 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.53578	SlogP: 5.27344	Reactive groups: 0

Topological Properties
Globularity: 0.0144078	Sterimol/B1: 3.07941	Sterimol/B2: 3.09231	Sterimol/B3: 3.29787
Sterimol/B4: 5.43559	Sterimol/L: 21.0734

Surface and Volume Properties
Accessible surface: 646.629	Positive charged surface: 393.743	Negative charged surface: 252.885	Volume: 345.25
Hydrophobic surface: 526.087	Hydrophilic surface: 120.542

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.