MMsINC Database Search


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

MMsINC code: MMs01213577

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O(\C(=N/C(=O)c1ccccc1C)\NCCCCCC)C(C)C

InChI:

InChI=1/C18H28N2O2/c1-5-6-7-10-13-19-18(22-14(2)3)20-17(21)16-12-9-8-11-15(16)4/h8-9,11-12,14H,5-7,10,13H2,1-4H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6666 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -5.29289	SlogP: 4.08612	Reactive groups: 0

Topological Properties
Globularity: 0.0870569	Sterimol/B1: 3.78451	Sterimol/B2: 4.25546	Sterimol/B3: 4.94602
Sterimol/B4: 7.89546	Sterimol/L: 16.5484

Surface and Volume Properties
Accessible surface: 651.226	Positive charged surface: 453.392	Negative charged surface: 197.834	Volume: 330
Hydrophobic surface: 547.296	Hydrophilic surface: 103.93

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.