MMsINC Database Search


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MMsINC code: MMs00106617

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)CNC2CCCCC2)cc1)C

InChI:

InChI=1/C16H22N2O3/c1-21-16(20)12-7-9-14(10-8-12)18-15(19)11-17-13-5-3-2-4-6-13/h7-10,13,17H,2-6,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8456 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -3.20678	SlogP: 2.334	Reactive groups: 0

Topological Properties
Globularity: 0.0214316	Sterimol/B1: 2.72909	Sterimol/B2: 3.59567	Sterimol/B3: 3.6686
Sterimol/B4: 4.16054	Sterimol/L: 19.9008

Surface and Volume Properties
Accessible surface: 567.081	Positive charged surface: 420.501	Negative charged surface: 146.58	Volume: 292
Hydrophobic surface: 467.446	Hydrophilic surface: 99.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00106618
ASINEX-ZINC00278521