MMsINC Database Search


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

MMsINC code: MMs01140737

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O(\C(=N/C(=O)c1ccc(cc1)C)\NCCCCCC)CCC

InChI:

InChI=1/C18H28N2O2/c1-4-6-7-8-13-19-18(22-14-5-2)20-17(21)16-11-9-15(3)10-12-16/h9-12H,4-8,13-14H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1073 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -5.16745	SlogP: 4.08772	Reactive groups: 0

Topological Properties
Globularity: 0.0578328	Sterimol/B1: 3.25936	Sterimol/B2: 4.50516	Sterimol/B3: 4.60312
Sterimol/B4: 10.183	Sterimol/L: 18.0625

Surface and Volume Properties
Accessible surface: 666.925	Positive charged surface: 479.767	Negative charged surface: 187.157	Volume: 332.25
Hydrophobic surface: 564.907	Hydrophilic surface: 102.018

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.