MMsINC Database Search


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MMsINC code: MMs00714672

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(NCCCC)c1cc(ccc1)C(=O)NCCCC

InChI:

InChI=1/C16H24N2O2/c1-3-5-10-17-15(19)13-8-7-9-14(12-13)16(20)18-11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4689 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -3.76554	SlogP: 2.7464	Reactive groups: 0

Topological Properties
Globularity: 0.00898285	Sterimol/B1: 2.37532	Sterimol/B2: 2.37673	Sterimol/B3: 4.15039
Sterimol/B4: 4.19455	Sterimol/L: 22.0026

Surface and Volume Properties
Accessible surface: 594.622	Positive charged surface: 413.709	Negative charged surface: 180.913	Volume: 292.125
Hydrophobic surface: 460.833	Hydrophilic surface: 133.789

Pharmacophoric Properties
Hydrogen bond donors: 2	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.