MMsINC Database Search


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

MMsINC code: MMs00246846

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CC(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H21N3O3/c1-14-6-7-19-18(10-14)24(21(26)13-27-19)12-20(25)22-9-8-15-11-23-17-5-3-2-4-16(15)17/h2-7,10-11,23H,8-9,12-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6519 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.44596	SlogP: 2.56059	Reactive groups: 0

Topological Properties
Globularity: 0.0604724	Sterimol/B1: 2.11619	Sterimol/B2: 3.49692	Sterimol/B3: 4.21046
Sterimol/B4: 8.72034	Sterimol/L: 17.4753

Surface and Volume Properties
Accessible surface: 644.766	Positive charged surface: 404.261	Negative charged surface: 235.587	Volume: 348.875
Hydrophobic surface: 505.035	Hydrophilic surface: 139.731

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.