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MMsINC code: MMs01299983

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O1CCN(CC1)CCCNC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C16H22N2O2/c19-16(8-7-15-5-2-1-3-6-15)17-9-4-10-18-11-13-20-14-12-18/h1-3,5-8H,4,9-14H2,(H,17,19)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6477 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.42797	SlogP: 1.5383	Reactive groups: 0

Topological Properties
Globularity: 0.0173458	Sterimol/B1: 2.9486	Sterimol/B2: 3.20597	Sterimol/B3: 3.41614
Sterimol/B4: 5.17166	Sterimol/L: 19.4125

Surface and Volume Properties
Accessible surface: 570.429	Positive charged surface: 404.772	Negative charged surface: 165.656	Volume: 286.125
Hydrophobic surface: 502.83	Hydrophilic surface: 67.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01299984
ENAMINE-ZINC03187749