MMsINC Database Search


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

MMsINC code: MMs00846608

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(C(=O)c1n(C)c(C)c(C(=O)NC2CCCCC2C)c1C)CC

InChI:

InChI=1/C18H28N2O3/c1-6-23-18(22)16-12(3)15(13(4)20(16)5)17(21)19-14-10-8-7-9-11(14)2/h11,14H,6-10H2,1-5H3,(H,19,21)/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2108 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -2.87687	SlogP: 3.48634	Reactive groups: 0

Topological Properties
Globularity: 0.0466123	Sterimol/B1: 2.61838	Sterimol/B2: 4.11012	Sterimol/B3: 4.5672
Sterimol/B4: 5.15607	Sterimol/L: 18.2609

Surface and Volume Properties
Accessible surface: 598.479	Positive charged surface: 434.868	Negative charged surface: 163.612	Volume: 333.25
Hydrophobic surface: 485.552	Hydrophilic surface: 112.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.