MMsINC Database Search


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MMsINC code: MMs00748745

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(NCCCC)c1ccccc1C(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8955 kcal/mol

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

Topological Properties
Globularity: 0.028693	Sterimol/B1: 2.34594	Sterimol/B2: 2.51631	Sterimol/B3: 4.26081
Sterimol/B4: 8.95669	Sterimol/L: 17.7217

Surface and Volume Properties
Accessible surface: 590.834	Positive charged surface: 425.026	Negative charged surface: 165.807	Volume: 292.625
Hydrophobic surface: 479.998	Hydrophilic surface: 110.836

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.