MMsINC Database Search


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

MMsINC code: MMs00965044

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1ccccc1Nc1nc2c(cccc2)c(c1)C(=O)NCCOC

InChI:

InChI=1/C20H21N3O3/c1-25-12-11-21-20(24)15-13-19(22-16-8-4-3-7-14(15)16)23-17-9-5-6-10-18(17)26-2/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.576 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.24415	SlogP: 3.3632	Reactive groups: 0

Topological Properties
Globularity: 0.0443355	Sterimol/B1: 2.44583	Sterimol/B2: 2.56099	Sterimol/B3: 4.44802
Sterimol/B4: 10.8862	Sterimol/L: 16.1831

Surface and Volume Properties
Accessible surface: 641.758	Positive charged surface: 460.56	Negative charged surface: 174.946	Volume: 339.875
Hydrophobic surface: 560.96	Hydrophilic surface: 80.798

Pharmacophoric Properties
Hydrogen bond donors: 2	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.