MMsINC Database Search


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

MMsINC code: MMs00727520

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

O(C(=O)C(NC(=O)C(NC(=O)c1ccccc1)C(C)C)C(C)C)C

InChI:

InChI=1/C18H26N2O4/c1-11(2)14(19-16(21)13-9-7-6-8-10-13)17(22)20-15(12(3)4)18(23)24-5/h6-12,14-15H,1-5H3,(H,19,21)(H,20,22)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1575 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -3.57325	SlogP: 1.7548	Reactive groups: 0

Topological Properties
Globularity: 0.0705599	Sterimol/B1: 2.52658	Sterimol/B2: 2.86683	Sterimol/B3: 4.52229
Sterimol/B4: 7.78016	Sterimol/L: 17.8458

Surface and Volume Properties
Accessible surface: 608.257	Positive charged surface: 401.466	Negative charged surface: 206.791	Volume: 334.5
Hydrophobic surface: 465.309	Hydrophilic surface: 142.948

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.