MMsINC Database Search


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MMsINC code: MMs03160293

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

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

InChI:

InChI=1/C16H24N2O2/c1-11(2)9-10-17-16(20)13-5-7-14(8-6-13)18-15(19)12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2801 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -3.70342	SlogP: 3.057	Reactive groups: 0

Topological Properties
Globularity: 0.0224145	Sterimol/B1: 2.46088	Sterimol/B2: 2.61297	Sterimol/B3: 3.60855
Sterimol/B4: 5.47949	Sterimol/L: 19.4061

Surface and Volume Properties
Accessible surface: 575.881	Positive charged surface: 387.746	Negative charged surface: 188.135	Volume: 291.625
Hydrophobic surface: 419.198	Hydrophilic surface: 156.683

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.