MMsINC Database Search


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MMsINC code: MMs01627020

Type: Neutral
Formula: C₂₆H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nn(cc1\C=C\C(=O)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C26H22N2O3/c1-30-24-16-14-20(17-25(24)31-2)26-21(13-15-23(29)19-9-5-3-6-10-19)18-28(27-26)22-11-7-4-8-12-22/h3-18H,1-2H3/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.076 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -6.61336	SlogP: 5.4526	Reactive groups: 1

Topological Properties
Globularity: 0.0333154	Sterimol/B1: 2.20838	Sterimol/B2: 2.5336	Sterimol/B3: 4.7709
Sterimol/B4: 14.1028	Sterimol/L: 18.2025

Surface and Volume Properties
Accessible surface: 736.465	Positive charged surface: 427.529	Negative charged surface: 308.937	Volume: 405.875
Hydrophobic surface: 653.269	Hydrophilic surface: 83.196

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.