MMsINC Database Search


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MMsINC code: MMs00082371

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(C)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9246 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -3.66444	SlogP: 2.3302	Reactive groups: 0

Topological Properties
Globularity: 0.0301145	Sterimol/B1: 2.86753	Sterimol/B2: 3.04278	Sterimol/B3: 3.58573
Sterimol/B4: 5.01235	Sterimol/L: 19.1158

Surface and Volume Properties
Accessible surface: 563.235	Positive charged surface: 416.579	Negative charged surface: 146.656	Volume: 289.5
Hydrophobic surface: 466.51	Hydrophilic surface: 96.725

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: no related molecules available.