MMsINC Database Search


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MMsINC code: MMs01619776

Type: Neutral
Formula: C₂₃H₂₁N₃O₄

SMILES:

O(C)c1ccc(N=Nc2cc(O)c(cc2)\C=N\c2ccc(cc2)C(OCC)=O)cc1

InChI:

InChI=1/C23H21N3O4/c1-3-30-23(28)16-4-7-18(8-5-16)24-15-17-6-9-20(14-22(17)27)26-25-19-10-12-21(29-2)13-11-19/h4-15,27H,3H2,1-2H3/b24-15+,26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.837 kcal/mol

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -5.59979	SlogP: 5.7435	Reactive groups: 0

Topological Properties
Globularity: 0.00786728	Sterimol/B1: 2.53722	Sterimol/B2: 2.59609	Sterimol/B3: 3.49178
Sterimol/B4: 5.98122	Sterimol/L: 26.4604

Surface and Volume Properties
Accessible surface: 735.185	Positive charged surface: 470.457	Negative charged surface: 264.729	Volume: 386.75
Hydrophobic surface: 613.831	Hydrophilic surface: 121.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.