MMsINC Database Search


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MMsINC code: MMs02426628

Type: Neutral
Formula: C₁₈H₂₈N₂O₄

SMILES:

O(CC)C(=O)NCC(CCC)(CNC(OCC)=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0723 kcal/mol

Physical Properties
Molecular Weight: 336.432 g/mol	logS: -3.67988	SlogP: 3.2167	Reactive groups: 0

Topological Properties
Globularity: 0.108214	Sterimol/B1: 2.51554	Sterimol/B2: 2.94854	Sterimol/B3: 5.38152
Sterimol/B4: 9.89529	Sterimol/L: 19.253

Surface and Volume Properties
Accessible surface: 654.958	Positive charged surface: 454.814	Negative charged surface: 200.144	Volume: 343
Hydrophobic surface: 486.006	Hydrophilic surface: 168.952

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.