MMsINC Database Search


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MMsINC code: MMs01173653

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

o1c2cc(n(c2cc1)C\C=C/C)C(=O)NCCCCC

InChI:

InChI=1/C16H22N2O2/c1-3-5-7-9-17-16(19)14-12-15-13(8-11-20-15)18(14)10-6-4-2/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3,(H,17,19)/b6-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0362 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.82134	SlogP: 3.9968	Reactive groups: 0

Topological Properties
Globularity: 0.0255412	Sterimol/B1: 3.05678	Sterimol/B2: 3.11756	Sterimol/B3: 4.00735
Sterimol/B4: 5.87417	Sterimol/L: 17.3462

Surface and Volume Properties
Accessible surface: 558.19	Positive charged surface: 362.253	Negative charged surface: 195.937	Volume: 288.875
Hydrophobic surface: 450.47	Hydrophilic surface: 107.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.