MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03934830

Type: Neutral
Formula: C₂₁H₁₇N₃O₄

SMILES:

Oc1ccc(cc1)C(=O)NN=C1C=CC(=NOC(=O)c2ccc(cc2)C)C=C1

InChI:

InChI=1/C21H17N3O4/c1-14-2-4-16(5-3-14)21(27)28-24-18-10-8-17(9-11-18)22-23-20(26)15-6-12-19(25)13-7-15/h2-13,25H,1H3,(H,23,26)/b22-17-,24-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.205 kcal/mol

Physical Properties
Molecular Weight: 375.384 g/mol	logS: -5.96408	SlogP: 3.12542	Reactive groups: 0

Topological Properties
Globularity: 0.00167718	Sterimol/B1: 2.16069	Sterimol/B2: 2.51541	Sterimol/B3: 2.51548
Sterimol/B4: 9.28844	Sterimol/L: 20.4482

Surface and Volume Properties
Accessible surface: 669.682	Positive charged surface: 338.467	Negative charged surface: 331.216	Volume: 348.25
Hydrophobic surface: 489.013	Hydrophilic surface: 180.669

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.