MMsINC Database Search


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MMsINC code: MMs03274664

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NN=C(CCC)CCC

InChI:

InChI=1/C16H24N2O2/c1-4-6-14(7-5-2)17-18-16(19)12-13-8-10-15(20-3)11-9-13/h8-11H,4-7,12H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7493 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -3.6296	SlogP: 3.31007	Reactive groups: 0

Topological Properties
Globularity: 0.0450793	Sterimol/B1: 2.30952	Sterimol/B2: 3.0871	Sterimol/B3: 4.08955
Sterimol/B4: 8.51063	Sterimol/L: 17.7911

Surface and Volume Properties
Accessible surface: 587.154	Positive charged surface: 416.634	Negative charged surface: 170.52	Volume: 294.75
Hydrophobic surface: 482.097	Hydrophilic surface: 105.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.