MMsINC Database Search


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MMsINC code: MMs00322222

Type: Neutral
Formula: C₁₈H₃₂N₂O₄

SMILES:

O1CCN(CC1)CCCNC(=O)C(C(OCC)=O)C1CCCCC1

InChI:

InChI=1/C18H32N2O4/c1-2-24-18(22)16(15-7-4-3-5-8-15)17(21)19-9-6-10-20-11-13-23-14-12-20/h15-16H,2-14H2,1H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4491 kcal/mol

Physical Properties
Molecular Weight: 340.464 g/mol	logS: -3.44738	SlogP: 1.5845	Reactive groups: 0

Topological Properties
Globularity: 0.0635163	Sterimol/B1: 2.74564	Sterimol/B2: 3.61619	Sterimol/B3: 4.18169
Sterimol/B4: 7.51525	Sterimol/L: 19.004

Surface and Volume Properties
Accessible surface: 643.141	Positive charged surface: 533.721	Negative charged surface: 109.42	Volume: 351.75
Hydrophobic surface: 545.983	Hydrophilic surface: 97.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00322223
ASINEX-ZINC04268438