MMsINC Database Search


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MMsINC code: MMs00605276

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C(NCC(=O)Nc1cc(ccc1)C)C1CCCCC1

InChI:

InChI=1/C16H22N2O2/c1-12-6-5-9-14(10-12)18-15(19)11-17-16(20)13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4437 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -4.08798	SlogP: 2.63002	Reactive groups: 0

Topological Properties
Globularity: 0.0395858	Sterimol/B1: 2.37083	Sterimol/B2: 3.70187	Sterimol/B3: 4.23533
Sterimol/B4: 4.38772	Sterimol/L: 17.7748

Surface and Volume Properties
Accessible surface: 545.023	Positive charged surface: 381.411	Negative charged surface: 163.612	Volume: 280.75
Hydrophobic surface: 459.833	Hydrophilic surface: 85.19

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.