MMsINC Database Search


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

MMsINC code: MMs01152647

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O1CC(=O)N(c2c1cccc2)Cc1cc(ccc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C22H19N3O3/c26-21-15-28-20-10-2-1-9-19(20)25(21)14-16-6-5-7-17(12-16)22(27)24-13-18-8-3-4-11-23-18/h1-12H,13-15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.358 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.25691	SlogP: 3.47	Reactive groups: 0

Topological Properties
Globularity: 0.0819547	Sterimol/B1: 2.83073	Sterimol/B2: 3.01884	Sterimol/B3: 5.34509
Sterimol/B4: 8.19326	Sterimol/L: 17.8315

Surface and Volume Properties
Accessible surface: 636.953	Positive charged surface: 396.309	Negative charged surface: 240.645	Volume: 356.25
Hydrophobic surface: 529.431	Hydrophilic surface: 107.522

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.