MMsINC Database Search


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MMsINC code: MMs01685822

Type: Neutral
Formula: C₂₃H₂₁N₃O₄

SMILES:

O(C)c1ccc(cc1)CC(OCC(=O)Nc1ccc(N=Nc2ccccc2)cc1)=O

InChI:

InChI=1/C23H21N3O4/c1-29-21-13-7-17(8-14-21)15-23(28)30-16-22(27)24-18-9-11-20(12-10-18)26-25-19-5-3-2-4-6-19/h2-14H,15-16H2,1H3,(H,24,27)/b26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.485 kcal/mol

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -5.76769	SlogP: 4.83497	Reactive groups: 1

Topological Properties
Globularity: 0.0157982	Sterimol/B1: 2.36701	Sterimol/B2: 4.30189	Sterimol/B3: 5.10858
Sterimol/B4: 5.55376	Sterimol/L: 26.3023

Surface and Volume Properties
Accessible surface: 738.896	Positive charged surface: 465.674	Negative charged surface: 273.223	Volume: 387
Hydrophobic surface: 644.494	Hydrophilic surface: 94.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.