MMsINC Database Search


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

MMsINC code: MMs03811613

Type: Neutral
Formula: C₁₈H₂₈N₂O₄

SMILES:

O(CCCNC(CC(=O)Nc1ccc(cc1)CCCC)C(O)=O)C

InChI:

InChI=1/C18H28N2O4/c1-3-4-6-14-7-9-15(10-8-14)20-17(21)13-16(18(22)23)19-11-5-12-24-2/h7-10,16,19H,3-6,11-13H2,1-2H3,(H,20,21)(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0788 kcal/mol

Physical Properties
Molecular Weight: 336.432 g/mol	logS: -3.59566	SlogP: 2.43707	Reactive groups: 0

Topological Properties
Globularity: 0.0415313	Sterimol/B1: 2.50024	Sterimol/B2: 4.99306	Sterimol/B3: 5.60859
Sterimol/B4: 6.99047	Sterimol/L: 19.7807

Surface and Volume Properties
Accessible surface: 676.539	Positive charged surface: 506.102	Negative charged surface: 170.438	Volume: 342.25
Hydrophobic surface: 517.859	Hydrophilic surface: 158.68

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.