MMsINC Database Search


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

MMsINC code: MMs01456490

Type: Neutral
Formula: C₂₀H₂₉N₃O₃

SMILES:

O=C1N(CC(=O)N(CC(C)C)CC(C)C)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C20H29N3O3/c1-14(2)11-22(12-15(3)4)17(24)13-23-18(25)20(5,21-19(23)26)16-9-7-6-8-10-16/h6-10,14-15H,11-13H2,1-5H3,(H,21,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8832 kcal/mol

Physical Properties
Molecular Weight: 359.47 g/mol	logS: -3.65768	SlogP: 2.9057	Reactive groups: 0

Topological Properties
Globularity: 0.11536	Sterimol/B1: 2.91635	Sterimol/B2: 2.9252	Sterimol/B3: 5.74425
Sterimol/B4: 8.25381	Sterimol/L: 16.1001

Surface and Volume Properties
Accessible surface: 629.258	Positive charged surface: 400.405	Negative charged surface: 228.854	Volume: 363.75
Hydrophobic surface: 446.363	Hydrophilic surface: 182.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.