MMsINC Database Search


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MMsINC code: MMs00203839

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O\1c2c(C=C(C(=O)Nc3ncccc3)/C/1=N/c1ccccc1OC)cccc2OC

InChI:

InChI=1/C23H19N3O4/c1-28-18-10-4-3-9-17(18)25-23-16(22(27)26-20-12-5-6-13-24-20)14-15-8-7-11-19(29-2)21(15)30-23/h3-14H,1-2H3,(H,24,26,27)/b25-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.825 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -5.84953	SlogP: 4.2435	Reactive groups: 0

Topological Properties
Globularity: 0.114784	Sterimol/B1: 2.41198	Sterimol/B2: 2.63055	Sterimol/B3: 7.04345
Sterimol/B4: 9.88528	Sterimol/L: 16.9698

Surface and Volume Properties
Accessible surface: 677.812	Positive charged surface: 470.395	Negative charged surface: 207.417	Volume: 374
Hydrophobic surface: 614.52	Hydrophilic surface: 63.292

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.