MMsINC Database Search


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

MMsINC code: MMs02611605

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1c2c(cc1-c1c3nc(ccc3cnc1)C(=O)N1CCOCC1)cccc2

InChI:

InChI=1/C21H17N3O3/c25-21(24-7-9-26-10-8-24)17-6-5-15-12-22-13-16(20(15)23-17)19-11-14-3-1-2-4-18(14)27-19/h1-6,11-13H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.766 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -5.04033	SlogP: 3.5154	Reactive groups: 0

Topological Properties
Globularity: 0.106329	Sterimol/B1: 3.59541	Sterimol/B2: 3.98854	Sterimol/B3: 6.04626
Sterimol/B4: 7.26231	Sterimol/L: 14.202

Surface and Volume Properties
Accessible surface: 565.839	Positive charged surface: 387.946	Negative charged surface: 170.459	Volume: 334.125
Hydrophobic surface: 481.386	Hydrophilic surface: 84.453

Pharmacophoric Properties
Hydrogen bond donors: 0	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.