MMsINC Database Search


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MMsINC code: MMs03321376

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C(N1CCCCCC1)C(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8141 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.61498	SlogP: 1.74787	Reactive groups: 0

Topological Properties
Globularity: 0.060198	Sterimol/B1: 3.28648	Sterimol/B2: 3.30242	Sterimol/B3: 3.81259
Sterimol/B4: 4.97727	Sterimol/L: 16.7275

Surface and Volume Properties
Accessible surface: 535.942	Positive charged surface: 376.259	Negative charged surface: 159.683	Volume: 281.75
Hydrophobic surface: 470.79	Hydrophilic surface: 65.152

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.