MMsINC Database Search


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

MMsINC code: MMs01032558

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2ccc(OC)cc2)-c2c1cccc2

InChI:

InChI=1/C19H17N3O3/c1-24-15-8-6-14(7-9-15)21-18(23)11-22-19-13(10-20-22)12-25-17-5-3-2-4-16(17)19/h2-10H,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.752 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.3297	SlogP: 3.6226	Reactive groups: 0

Topological Properties
Globularity: 0.0872479	Sterimol/B1: 3.01857	Sterimol/B2: 4.59735	Sterimol/B3: 5.25669
Sterimol/B4: 5.74244	Sterimol/L: 16.6165

Surface and Volume Properties
Accessible surface: 574.533	Positive charged surface: 394.088	Negative charged surface: 180.445	Volume: 313.5
Hydrophobic surface: 479.33	Hydrophilic surface: 95.203

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.