MMsINC Database Search


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MMsINC code: MMs01326119

Type: Neutral
Formula: C₂₆H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1\C=N\c1ccc(cc1)C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C26H23N3O3/c1-3-32-26(30)20-9-13-22(14-10-20)27-17-21-18-29(23-7-5-4-6-8-23)28-25(21)19-11-15-24(31-2)16-12-19/h4-18H,3H2,1-2H3/b27-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.802 kcal/mol

Physical Properties
Molecular Weight: 425.488 g/mol	logS: -6.61803	SlogP: 5.4752	Reactive groups: 0

Topological Properties
Globularity: 0.0290744	Sterimol/B1: 2.52628	Sterimol/B2: 4.08293	Sterimol/B3: 4.24627
Sterimol/B4: 11.5897	Sterimol/L: 21.1343

Surface and Volume Properties
Accessible surface: 752.092	Positive charged surface: 462.309	Negative charged surface: 289.783	Volume: 419.625
Hydrophobic surface: 634.308	Hydrophilic surface: 117.784

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.