MMsINC Database Search


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MMsINC code: MMs00123080

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1ccc(OC)cc1)cc(\N=C\c1ccccc1O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.681 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -6.31372	SlogP: 4.9596	Reactive groups: 0

Topological Properties
Globularity: 0.0124175	Sterimol/B1: 2.58558	Sterimol/B2: 2.67995	Sterimol/B3: 3.41031
Sterimol/B4: 6.41327	Sterimol/L: 21.7232

Surface and Volume Properties
Accessible surface: 625.55	Positive charged surface: 394.66	Negative charged surface: 230.891	Volume: 330.25
Hydrophobic surface: 527.716	Hydrophilic surface: 97.834

Pharmacophoric Properties
Hydrogen bond donors: 1	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.