MMsINC Database Search


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MMsINC code: MMs02199855

Type: Neutral
Formula: C₂₆H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1ccc(OCC)cc1)cc(\N=C\c1c3c(ccc1O)cccc3)cc2

InChI:

InChI=1/C26H20N2O3/c1-2-30-20-11-7-18(8-12-20)26-28-23-15-19(10-14-25(23)31-26)27-16-22-21-6-4-3-5-17(21)9-13-24(22)29/h3-16,29H,2H2,1H3/b27-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.97 kcal/mol

Physical Properties
Molecular Weight: 408.457 g/mol	logS: -8.51881	SlogP: 6.5029	Reactive groups: 0

Topological Properties
Globularity: 0.0200609	Sterimol/B1: 2.6504	Sterimol/B2: 4.31909	Sterimol/B3: 4.32861
Sterimol/B4: 5.21191	Sterimol/L: 23.5817

Surface and Volume Properties
Accessible surface: 723.755	Positive charged surface: 428.127	Negative charged surface: 283.773	Volume: 394.875
Hydrophobic surface: 604.275	Hydrophilic surface: 119.48

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.