MMsINC Database Search


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MMsINC code: MMs00727521

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7685 kcal/mol

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

Topological Properties
Globularity: 0.116625	Sterimol/B1: 2.48647	Sterimol/B2: 2.81949	Sterimol/B3: 6.06976
Sterimol/B4: 7.5549	Sterimol/L: 17.1504

Surface and Volume Properties
Accessible surface: 598.104	Positive charged surface: 387.343	Negative charged surface: 210.761	Volume: 332.625
Hydrophobic surface: 443.412	Hydrophilic surface: 154.692

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

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Ions/Tautomers related molecules: no related molecules available.