MMsINC Database Search


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MMsINC code: MMs00281053

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

O(C)c1cc2c(n(CCCC)c(C)c2C(=O)C)cc1

InChI:

InChI=1/C16H21NO2/c1-5-6-9-17-11(2)16(12(3)18)14-10-13(19-4)7-8-15(14)17/h7-8,10H,5-6,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0762 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -3.28903	SlogP: 4.22742	Reactive groups: 0

Topological Properties
Globularity: 0.0708695	Sterimol/B1: 2.83396	Sterimol/B2: 3.43416	Sterimol/B3: 4.01144
Sterimol/B4: 8.19348	Sterimol/L: 14.4333

Surface and Volume Properties
Accessible surface: 527.756	Positive charged surface: 357.663	Negative charged surface: 165.23	Volume: 275.625
Hydrophobic surface: 456.514	Hydrophilic surface: 71.242

Pharmacophoric Properties
Hydrogen bond donors: 0	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.