MMsINC Database Search


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MMsINC code: MMs01349085

Type: Neutral
Formula: C₂₆H₂₂N₂O₃

SMILES:

O=C/1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)\C\1=C/Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C26H22N2O3/c1-16-8-13-24(17(2)14-16)28-25(30)22-7-5-4-6-21(22)23(26(28)31)15-27-20-11-9-19(10-12-20)18(3)29/h4-15,27H,1-3H3/b23-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.934 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -6.57821	SlogP: 5.14604	Reactive groups: 0

Topological Properties
Globularity: 0.048829	Sterimol/B1: 2.47019	Sterimol/B2: 3.57931	Sterimol/B3: 4.80695
Sterimol/B4: 11.2	Sterimol/L: 19.1004

Surface and Volume Properties
Accessible surface: 689.905	Positive charged surface: 363.295	Negative charged surface: 326.609	Volume: 398.5
Hydrophobic surface: 604.137	Hydrophilic surface: 85.768

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: 1

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Ions/Tautomers related molecules

MMs01349086
ENAMINE-ZINC03283020