MMsINC Database Search


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MMsINC code: MMs01169021

Type: Neutral
Formula: C₁₇H₂₆N₂O₄

SMILES:

o1c(C)c(cc1C)C(=O)N1CCCCC1C(=O)NCCCOC

InChI:

InChI=1/C17H26N2O4/c1-12-11-14(13(2)23-12)17(21)19-9-5-4-7-15(19)16(20)18-8-6-10-22-3/h11,15H,4-10H2,1-3H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.675 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -2.92158	SlogP: 2.04384	Reactive groups: 0

Topological Properties
Globularity: 0.0664053	Sterimol/B1: 2.50171	Sterimol/B2: 2.78334	Sterimol/B3: 5.06326
Sterimol/B4: 8.36788	Sterimol/L: 18.0921

Surface and Volume Properties
Accessible surface: 616.957	Positive charged surface: 467.828	Negative charged surface: 149.129	Volume: 319.5
Hydrophobic surface: 553.435	Hydrophilic surface: 63.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.