MMsINC Database Search


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

MMsINC code: MMs01153887

Type: Neutral
Formula: C₂₀H₃₃N₃O₂

SMILES:

O=C(N(CC=C)CC(=O)N(Cc1n(ccc1)C)CC(C)C)CCCC

InChI:

InChI=1/C20H33N3O2/c1-6-8-11-19(24)22(12-7-2)16-20(25)23(14-17(3)4)15-18-10-9-13-21(18)5/h7,9-10,13,17H,2,6,8,11-12,14-16H2,1,3-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9042 kcal/mol

Physical Properties
Molecular Weight: 347.503 g/mol	logS: -2.4483	SlogP: 3.8401	Reactive groups: 0

Topological Properties
Globularity: 0.182007	Sterimol/B1: 2.50415	Sterimol/B2: 5.98303	Sterimol/B3: 6.2857
Sterimol/B4: 7.91183	Sterimol/L: 17.1384

Surface and Volume Properties
Accessible surface: 658.719	Positive charged surface: 462.552	Negative charged surface: 196.167	Volume: 382.25
Hydrophobic surface: 489.64	Hydrophilic surface: 169.079

Pharmacophoric Properties
Hydrogen bond donors: 0	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.