MMsINC Database Search


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MMsINC code: MMs00881924

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

o1nc(cc1CC(C)C)C(=O)NC1CCCC1

InChI:

InChI=1/C13H20N2O2/c1-9(2)7-11-8-12(15-17-11)13(16)14-10-5-3-4-6-10/h8-10H,3-7H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5634 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -2.8318	SlogP: 2.54547	Reactive groups: 0

Topological Properties
Globularity: 0.0528975	Sterimol/B1: 3.15521	Sterimol/B2: 3.22748	Sterimol/B3: 3.63355
Sterimol/B4: 3.87174	Sterimol/L: 16.0404

Surface and Volume Properties
Accessible surface: 494.559	Positive charged surface: 338.856	Negative charged surface: 155.703	Volume: 243.875
Hydrophobic surface: 381.404	Hydrophilic surface: 113.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.