MMsINC Database Search


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

MMsINC code: MMs00239060

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)Nc1cc(ccc1)CC)CC

InChI:

InChI=1/C20H23N3O3/c1-4-14-7-6-8-15(11-14)21-19(24)13-23-16-9-10-22(3)17(16)12-18(23)20(25)26-5-2/h6-12H,4-5,13H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.862 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.72225	SlogP: 3.98317	Reactive groups: 0

Topological Properties
Globularity: 0.086882	Sterimol/B1: 3.18836	Sterimol/B2: 4.55649	Sterimol/B3: 5.29055
Sterimol/B4: 7.73521	Sterimol/L: 17.8248

Surface and Volume Properties
Accessible surface: 638.192	Positive charged surface: 425.761	Negative charged surface: 212.432	Volume: 348.875
Hydrophobic surface: 501.634	Hydrophilic surface: 136.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.