MMsINC Database Search


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MMsINC code: MMs00853298

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)N1CCC(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5473 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -2.07666	SlogP: 2.70624	Reactive groups: 0

Topological Properties
Globularity: 0.119525	Sterimol/B1: 2.06595	Sterimol/B2: 3.57642	Sterimol/B3: 4.75644
Sterimol/B4: 7.116	Sterimol/L: 14.7893

Surface and Volume Properties
Accessible surface: 507.923	Positive charged surface: 337.12	Negative charged surface: 170.803	Volume: 273
Hydrophobic surface: 395.999	Hydrophilic surface: 111.924

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.