MMsINC Database Search


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MMsINC code: MMs00853294

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)N1CCCCC1C

InChI:

InChI=1/C15H22N2O2/c1-9-7-5-6-8-17(9)15(19)14-10(2)13(12(4)18)11(3)16-14/h9,16H,5-8H2,1-4H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3296 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -1.88865	SlogP: 2.84874	Reactive groups: 0

Topological Properties
Globularity: 0.112985	Sterimol/B1: 2.09813	Sterimol/B2: 3.36632	Sterimol/B3: 3.47878
Sterimol/B4: 6.91122	Sterimol/L: 13.2872

Surface and Volume Properties
Accessible surface: 496.763	Positive charged surface: 337.764	Negative charged surface: 158.999	Volume: 270.5
Hydrophobic surface: 411.877	Hydrophilic surface: 84.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.