MMsINC Database Search


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

MMsINC code: MMs00036513

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

OCCNC(=O)CC1CCN(CC1CC)C(=O)c1ccccc1

InChI:

InChI=1/C18H26N2O3/c1-2-14-13-20(18(23)15-6-4-3-5-7-15)10-8-16(14)12-17(22)19-9-11-21/h3-7,14,16,21H,2,8-13H2,1H3,(H,19,22)/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9042 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -2.62267	SlogP: 1.6735	Reactive groups: 0

Topological Properties
Globularity: 0.0930808	Sterimol/B1: 2.28733	Sterimol/B2: 3.04948	Sterimol/B3: 5.00157
Sterimol/B4: 8.77402	Sterimol/L: 16.5893

Surface and Volume Properties
Accessible surface: 584.624	Positive charged surface: 418.286	Negative charged surface: 166.338	Volume: 321
Hydrophobic surface: 450.516	Hydrophilic surface: 134.108

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.