MMsINC Database Search


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MMsINC code: MMs00606652

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C(N)c1ccc(NC(=O)CCC2CCCCC2)cc1

InChI:

InChI=1/C16H22N2O2/c17-16(20)13-7-9-14(10-8-13)18-15(19)11-6-12-4-2-1-3-5-12/h7-10,12H,1-6,11H2,(H2,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2737 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -5.0375	SlogP: 3.0845	Reactive groups: 0

Topological Properties
Globularity: 0.0330063	Sterimol/B1: 2.48837	Sterimol/B2: 2.51664	Sterimol/B3: 3.91305
Sterimol/B4: 4.94372	Sterimol/L: 18.6536

Surface and Volume Properties
Accessible surface: 540.149	Positive charged surface: 377.184	Negative charged surface: 162.965	Volume: 279
Hydrophobic surface: 393.896	Hydrophilic surface: 146.253

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.