MMsINC Database Search


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MMsINC code: MMs00846607

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(C(=O)c1n(C)c(C)c(C(=O)NC2CCCCC2C)c1C)CC

InChI:

InChI=1/C18H28N2O3/c1-6-23-18(22)16-12(3)15(13(4)20(16)5)17(21)19-14-10-8-7-9-11(14)2/h11,14H,6-10H2,1-5H3,(H,19,21)/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4326 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -2.87687	SlogP: 3.48634	Reactive groups: 0

Topological Properties
Globularity: 0.0777688	Sterimol/B1: 2.97702	Sterimol/B2: 4.62977	Sterimol/B3: 4.85077
Sterimol/B4: 5.17379	Sterimol/L: 16.8343

Surface and Volume Properties
Accessible surface: 586.674	Positive charged surface: 420.06	Negative charged surface: 166.613	Volume: 329.875
Hydrophobic surface: 477.598	Hydrophilic surface: 109.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.