MMsINC Database Search


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MMsINC code: MMs01748543

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

O(c1ccc(OC)cc1)c1nc(nc2c1cccc2)-c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.48 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -6.60248	SlogP: 4.8033	Reactive groups: 0

Topological Properties
Globularity: 0.165386	Sterimol/B1: 2.35316	Sterimol/B2: 5.72241	Sterimol/B3: 5.75865
Sterimol/B4: 8.423	Sterimol/L: 13.6911

Surface and Volume Properties
Accessible surface: 605.562	Positive charged surface: 364.495	Negative charged surface: 233.902	Volume: 327
Hydrophobic surface: 533.963	Hydrophilic surface: 71.599

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.