MMsINC Database Search


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MMsINC code: MMs02664109

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)C(CC)C)ccc1)C(CC)C

InChI:

InChI=1/C16H24N2O2/c1-5-11(3)15(19)17-13-8-7-9-14(10-13)18-16(20)12(4)6-2/h7-12H,5-6H2,1-4H3,(H,17,19)(H,18,20)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8935 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -3.6413	SlogP: 3.6558	Reactive groups: 0

Topological Properties
Globularity: 0.0190756	Sterimol/B1: 2.84564	Sterimol/B2: 3.04559	Sterimol/B3: 3.42714
Sterimol/B4: 5.62371	Sterimol/L: 19.2378

Surface and Volume Properties
Accessible surface: 562.819	Positive charged surface: 379.097	Negative charged surface: 183.722	Volume: 293
Hydrophobic surface: 410.925	Hydrophilic surface: 151.894

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.