MMsINC Database Search


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

MMsINC code: MMs00240270

Type: Neutral
Formula: C₂₂H₁₅N₃O₄

SMILES:

O1c2c(C=C(C(=O)Nc3ccc(NC(=O)c4ncccc4)cc3)C1=O)cccc2

InChI:

InChI=1/C22H15N3O4/c26-20(17-13-14-5-1-2-7-19(14)29-22(17)28)24-15-8-10-16(11-9-15)25-21(27)18-6-3-4-12-23-18/h1-13H,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.29 kcal/mol

Physical Properties
Molecular Weight: 385.379 g/mol	logS: -5.64179	SlogP: 3.275	Reactive groups: 0

Topological Properties
Globularity: 0.0148725	Sterimol/B1: 2.45217	Sterimol/B2: 2.60576	Sterimol/B3: 3.62828
Sterimol/B4: 5.78257	Sterimol/L: 22.7512

Surface and Volume Properties
Accessible surface: 644.523	Positive charged surface: 361.386	Negative charged surface: 283.137	Volume: 348.25
Hydrophobic surface: 498.553	Hydrophilic surface: 145.97

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.