MMsINC Database Search


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MMsINC code: MMs00178137

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)N1CCCCCC1

InChI:

InChI=1/C17H20N2O2/c1-13-6-8-14(9-7-13)16-12-15(18-21-16)17(20)19-10-4-2-3-5-11-19/h6-9,12H,2-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8914 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -4.04931	SlogP: 3.66622	Reactive groups: 0

Topological Properties
Globularity: 0.0321871	Sterimol/B1: 3.20098	Sterimol/B2: 3.54424	Sterimol/B3: 3.94105
Sterimol/B4: 4.41696	Sterimol/L: 16.8885

Surface and Volume Properties
Accessible surface: 531.898	Positive charged surface: 350.452	Negative charged surface: 181.447	Volume: 282.25
Hydrophobic surface: 487.541	Hydrophilic surface: 44.357

Pharmacophoric Properties
Hydrogen bond donors: 0	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.