MMsINC Database Search


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MMsINC code: MMs00714776

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(NCCCC)c1ccc(cc1)C(=O)NCCCC

InChI:

InChI=1/C16H24N2O2/c1-3-5-11-17-15(19)13-7-9-14(10-8-13)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)=32.0123 kcal/mol

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

Topological Properties
Globularity: 0.0104048	Sterimol/B1: 1.99962	Sterimol/B2: 2.37581	Sterimol/B3: 2.37655
Sterimol/B4: 7.68134	Sterimol/L: 20.2631

Surface and Volume Properties
Accessible surface: 590.801	Positive charged surface: 412.434	Negative charged surface: 178.367	Volume: 295.75
Hydrophobic surface: 459.243	Hydrophilic surface: 131.558

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.