MMsINC Database Search


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MMsINC code: MMs00733245

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NCc1ccncc1

InChI:

InChI=1/C17H20N2O2/c1-2-3-12-21-16-6-4-15(5-7-16)17(20)19-13-14-8-10-18-11-9-14/h4-11H,2-3,12-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0518 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.13535	SlogP: 3.4569	Reactive groups: 0

Topological Properties
Globularity: 0.0337656	Sterimol/B1: 3.15117	Sterimol/B2: 3.6221	Sterimol/B3: 3.62316
Sterimol/B4: 6.83591	Sterimol/L: 17.6246

Surface and Volume Properties
Accessible surface: 582.13	Positive charged surface: 404.205	Negative charged surface: 177.925	Volume: 292.25
Hydrophobic surface: 488.888	Hydrophilic surface: 93.242

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.