MMsINC Database Search


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MMsINC code: MMs00503206

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1cc(\N=C\c3ccccc3O)ccc1O)c(ccc2)C

InChI:

InChI=1/C21H16N2O3/c1-13-5-4-8-19-20(13)23-21(26-19)16-11-15(9-10-18(16)25)22-12-14-6-2-3-7-17(14)24/h2-12,24-25H,1H3/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3405 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -6.06186	SlogP: 4.96502	Reactive groups: 0

Topological Properties
Globularity: 0.0176958	Sterimol/B1: 2.91704	Sterimol/B2: 3.33643	Sterimol/B3: 4.5885
Sterimol/B4: 6.11577	Sterimol/L: 18.752

Surface and Volume Properties
Accessible surface: 611.335	Positive charged surface: 371.27	Negative charged surface: 240.065	Volume: 328.875
Hydrophobic surface: 494.921	Hydrophilic surface: 116.414

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.