MMsINC Database Search


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

MMsINC code: MMs01944139

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

o1c2cc(NC(=O)CCn3c4c(nc3)cccc4)c(OC)cc2c2c1cccc2

InChI:

InChI=1/C23H19N3O3/c1-28-22-12-16-15-6-2-5-9-20(15)29-21(16)13-18(22)25-23(27)10-11-26-14-24-17-7-3-4-8-19(17)26/h2-9,12-14H,10-11H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6451 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -6.91933	SlogP: 5.2395	Reactive groups: 0

Topological Properties
Globularity: 0.0397708	Sterimol/B1: 2.38441	Sterimol/B2: 2.88851	Sterimol/B3: 4.87457
Sterimol/B4: 8.80542	Sterimol/L: 20.412

Surface and Volume Properties
Accessible surface: 664.482	Positive charged surface: 428.485	Negative charged surface: 225.287	Volume: 363.625
Hydrophobic surface: 577.957	Hydrophilic surface: 86.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.