MMsINC Database Search


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

MMsINC code: MMs01040948

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O1Cc2c(n(nc2C(=O)Nc2cc(OC)ccc2)C)-c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.814 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.45618	SlogP: 3.866	Reactive groups: 0

Topological Properties
Globularity: 0.0138212	Sterimol/B1: 2.41474	Sterimol/B2: 2.53283	Sterimol/B3: 3.43093
Sterimol/B4: 7.7322	Sterimol/L: 17.8424

Surface and Volume Properties
Accessible surface: 581.256	Positive charged surface: 396.802	Negative charged surface: 184.454	Volume: 312.625
Hydrophobic surface: 482.832	Hydrophilic surface: 98.424

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.