MMsINC Database Search


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MMsINC code: MMs01271584

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)NCCCN1CCCC1=O

InChI:

InChI=1/C16H22N2O3/c1-2-21-14-8-6-13(7-9-14)16(20)17-10-4-12-18-11-3-5-15(18)19/h6-9H,2-5,10-12H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1402 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.40948	SlogP: 1.8276	Reactive groups: 0

Topological Properties
Globularity: 0.0271671	Sterimol/B1: 2.57075	Sterimol/B2: 3.35838	Sterimol/B3: 4.04601
Sterimol/B4: 6.87404	Sterimol/L: 18.5689

Surface and Volume Properties
Accessible surface: 585.552	Positive charged surface: 410.121	Negative charged surface: 175.43	Volume: 293
Hydrophobic surface: 470.097	Hydrophilic surface: 115.455

Pharmacophoric Properties
Hydrogen bond donors: 1	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.