MMsINC Database Search


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MMsINC code: MMs03140684

Type: Neutral
Formula: C₂₆H₂₀N₂O₂

SMILES:

o1c2c(nc1-c1cc(\N=C\c3c4c(ccc3O)cccc4)ccc1)cc(cc2)CC

InChI:

InChI=1/C26H20N2O2/c1-2-17-10-13-25-23(14-17)28-26(30-25)19-7-5-8-20(15-19)27-16-22-21-9-4-3-6-18(21)11-12-24(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)=106.973 kcal/mol

Physical Properties
Molecular Weight: 392.458 g/mol	logS: -9.13036	SlogP: 6.66657	Reactive groups: 0

Topological Properties
Globularity: 0.0264695	Sterimol/B1: 2.94988	Sterimol/B2: 3.97432	Sterimol/B3: 4.635
Sterimol/B4: 5.92939	Sterimol/L: 22.2285

Surface and Volume Properties
Accessible surface: 698.927	Positive charged surface: 405.379	Negative charged surface: 282.709	Volume: 388.625
Hydrophobic surface: 588.004	Hydrophilic surface: 110.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.