MMsINC Database Search


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MMsINC code: MMs01195626

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O1CCCC1C(=O)N(Cc1ccccc1C)C(C)C

InChI:

InChI=1/C16H23NO2/c1-12(2)17(16(18)15-9-6-10-19-15)11-14-8-5-4-7-13(14)3/h4-5,7-8,12,15H,6,9-11H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.677 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.24838	SlogP: 3.17742	Reactive groups: 0

Topological Properties
Globularity: 0.161733	Sterimol/B1: 2.35361	Sterimol/B2: 2.90372	Sterimol/B3: 4.21129
Sterimol/B4: 7.44635	Sterimol/L: 13.6632

Surface and Volume Properties
Accessible surface: 487.144	Positive charged surface: 332.112	Negative charged surface: 155.032	Volume: 274.875
Hydrophobic surface: 424.257	Hydrophilic surface: 62.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.