MMsINC Database Search


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MMsINC code: MMs01812531

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

O(c1ccccc1)c1nc(nc2c1cccc2)-c1cccc(OC)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.473 kcal/mol

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

Topological Properties
Globularity: 0.0332884	Sterimol/B1: 2.41602	Sterimol/B2: 3.61512	Sterimol/B3: 5.19294
Sterimol/B4: 7.74003	Sterimol/L: 15.5893

Surface and Volume Properties
Accessible surface: 581.438	Positive charged surface: 363.61	Negative charged surface: 207.976	Volume: 323.375
Hydrophobic surface: 521.61	Hydrophilic surface: 59.828

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.