MMsINC Database Search


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MMsINC code: MMs00583548

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C(NC1CCCCCC1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H22N2O2/c1-12(19)17-15-10-8-13(9-11-15)16(20)18-14-6-4-2-3-5-7-14/h8-11,14H,2-7H2,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7984 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.72682	SlogP: 3.0976	Reactive groups: 0

Topological Properties
Globularity: 0.033304	Sterimol/B1: 3.14265	Sterimol/B2: 3.18797	Sterimol/B3: 3.46416
Sterimol/B4: 5.03966	Sterimol/L: 17.3553

Surface and Volume Properties
Accessible surface: 534.035	Positive charged surface: 358.047	Negative charged surface: 175.988	Volume: 278.125
Hydrophobic surface: 448.154	Hydrophilic surface: 85.881

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.