MMsINC Database Search


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MMsINC code: MMs01111733

Type: Neutral
Formula: C₂₆H₂₂N₂O₃

SMILES:

O(C)c1c2c(cccc2)c(cc1)\C=N\NC(=O)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H22N2O3/c1-31-24-17-16-19(22-14-8-9-15-23(22)24)18-27-28-25(29)26(30,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-18,30H,1H3,(H,28,29)/b27-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.318 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -7.03177	SlogP: 4.5461	Reactive groups: 0

Topological Properties
Globularity: 0.0927729	Sterimol/B1: 3.89679	Sterimol/B2: 4.79725	Sterimol/B3: 5.2376
Sterimol/B4: 6.2895	Sterimol/L: 18.1082

Surface and Volume Properties
Accessible surface: 702.122	Positive charged surface: 421.054	Negative charged surface: 269.972	Volume: 403.125
Hydrophobic surface: 626.864	Hydrophilic surface: 75.258

Pharmacophoric Properties
Hydrogen bond donors: 2	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.