MMsINC Database Search


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

MMsINC code: MMs02128748

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O1CCOc2c1cc(cc2)-c1nc(ncc1)NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H17N3O3/c1-13-2-4-14(5-3-13)19(24)23-20-21-9-8-16(22-20)15-6-7-17-18(12-15)26-11-10-25-17/h2-9,12H,10-11H2,1H3,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7879 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -5.97817	SlogP: 3.47552	Reactive groups: 0

Topological Properties
Globularity: 0.00602904	Sterimol/B1: 2.86703	Sterimol/B2: 3.04954	Sterimol/B3: 3.35827
Sterimol/B4: 8.22797	Sterimol/L: 19.2563

Surface and Volume Properties
Accessible surface: 610.479	Positive charged surface: 397.917	Negative charged surface: 207.702	Volume: 324.625
Hydrophobic surface: 516.252	Hydrophilic surface: 94.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.