MMsINC Database Search


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MMsINC code: MMs00746618

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C(NC1CCCCCC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C16H22N2O2/c19-15(17-12-13-8-4-3-5-9-13)16(20)18-14-10-6-1-2-7-11-14/h3-5,8-9,14H,1-2,6-7,10-12H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6513 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.68994	SlogP: 2.4082	Reactive groups: 0

Topological Properties
Globularity: 0.0578909	Sterimol/B1: 2.942	Sterimol/B2: 3.21294	Sterimol/B3: 4.13803
Sterimol/B4: 4.93085	Sterimol/L: 17.1951

Surface and Volume Properties
Accessible surface: 545.204	Positive charged surface: 364.222	Negative charged surface: 180.982	Volume: 278.75
Hydrophobic surface: 447.921	Hydrophilic surface: 97.283

Pharmacophoric Properties
Hydrogen bond donors: 2	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.