MMsINC Database Search


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MMsINC code: MMs00273375

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C(NC1CCCCC1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C16H22N2O2/c19-15(16(20)18-14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.178 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.23619	SlogP: 1.79417	Reactive groups: 0

Topological Properties
Globularity: 0.0321175	Sterimol/B1: 2.48627	Sterimol/B2: 3.63716	Sterimol/B3: 3.97832
Sterimol/B4: 3.98571	Sterimol/L: 18.9894

Surface and Volume Properties
Accessible surface: 558.665	Positive charged surface: 379.874	Negative charged surface: 178.791	Volume: 282
Hydrophobic surface: 460.449	Hydrophilic surface: 98.216

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.