MMsINC Database Search


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MMsINC code: MMs00853325

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C16H24N2O2/c1-9-6-10(2)8-18(7-9)16(20)15-11(3)14(13(5)19)12(4)17-15/h9-10,17H,6-8H2,1-5H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3312 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -1.96498	SlogP: 2.95224	Reactive groups: 0

Topological Properties
Globularity: 0.147134	Sterimol/B1: 2.04746	Sterimol/B2: 3.99777	Sterimol/B3: 4.5383
Sterimol/B4: 6.74554	Sterimol/L: 14.2453

Surface and Volume Properties
Accessible surface: 514.597	Positive charged surface: 341.829	Negative charged surface: 172.768	Volume: 288
Hydrophobic surface: 392.319	Hydrophilic surface: 122.278

Pharmacophoric Properties
Hydrogen bond donors: 1	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.