MMsINC Database Search


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MMsINC code: MMs00799350

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C17H20N2O2/c1-13(2)12-21-16-8-6-14(7-9-16)17(20)19-11-15-5-3-4-10-18-15/h3-10,13H,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5859 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -2.97482	SlogP: 3.3128	Reactive groups: 0

Topological Properties
Globularity: 0.0381215	Sterimol/B1: 2.57397	Sterimol/B2: 4.58491	Sterimol/B3: 4.65248
Sterimol/B4: 5.33904	Sterimol/L: 17.1742

Surface and Volume Properties
Accessible surface: 575.584	Positive charged surface: 378.652	Negative charged surface: 196.933	Volume: 293.125
Hydrophobic surface: 472.189	Hydrophilic surface: 103.395

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.