MMsINC Database Search


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MMsINC code: MMs03217098

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

OC(=O)C1CCc2c1cc(N)c(c2)C1CCCCC1

InChI:

InChI=1/C16H21NO2/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12H,1-7,17H2,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2247 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -4.34481	SlogP: 3.43087	Reactive groups: 0

Topological Properties
Globularity: 0.10722	Sterimol/B1: 3.52327	Sterimol/B2: 3.54453	Sterimol/B3: 3.96053
Sterimol/B4: 5.71241	Sterimol/L: 14.622

Surface and Volume Properties
Accessible surface: 488.437	Positive charged surface: 359.131	Negative charged surface: 129.306	Volume: 260.875
Hydrophobic surface: 350.894	Hydrophilic surface: 137.543

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03217099
PUBCHEM-ZINC05161648