MMsINC Database Search


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MMsINC code: MMs02647835

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=Cc1c2c(n(c1)CC(=O)NCCC(C)C)cccc2

InChI:

InChI=1/C16H20N2O2/c1-12(2)7-8-17-16(20)10-18-9-13(11-19)14-5-3-4-6-15(14)18/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0755 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.30689	SlogP: 2.8825	Reactive groups: 1

Topological Properties
Globularity: 0.055252	Sterimol/B1: 3.36335	Sterimol/B2: 3.5186	Sterimol/B3: 4.88217
Sterimol/B4: 5.49096	Sterimol/L: 16.0766

Surface and Volume Properties
Accessible surface: 538.739	Positive charged surface: 349.764	Negative charged surface: 183.817	Volume: 283.875
Hydrophobic surface: 382.639	Hydrophilic surface: 156.1

Pharmacophoric Properties
Hydrogen bond donors: 1	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.