MMsINC Database Search


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

MMsINC code: MMs00611346

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)Nc1nccc(c1)C

InChI:

InChI=1/C19H17N3O3/c1-12-7-8-20-17(9-12)22-18(23)11-25-19(24)15-10-13(2)21-16-6-4-3-5-14(15)16/h3-10H,11H2,1-2H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1877 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.19201	SlogP: 3.04214	Reactive groups: 0

Topological Properties
Globularity: 0.00548505	Sterimol/B1: 2.52302	Sterimol/B2: 2.77764	Sterimol/B3: 4.33987
Sterimol/B4: 6.33922	Sterimol/L: 19.4813

Surface and Volume Properties
Accessible surface: 611.7	Positive charged surface: 388.703	Negative charged surface: 218.019	Volume: 317.75
Hydrophobic surface: 502.491	Hydrophilic surface: 109.209

Pharmacophoric Properties
Hydrogen bond donors: 1	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.