MMsINC Database Search


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MMsINC code: MMs00867829

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O(CCCC)C(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0642 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -3.38955	SlogP: 4.0255	Reactive groups: 0

Topological Properties
Globularity: 0.0204181	Sterimol/B1: 3.17354	Sterimol/B2: 3.27447	Sterimol/B3: 3.6284
Sterimol/B4: 4.30652	Sterimol/L: 20.0209

Surface and Volume Properties
Accessible surface: 566.874	Positive charged surface: 426.299	Negative charged surface: 140.575	Volume: 288.75
Hydrophobic surface: 472.303	Hydrophilic surface: 94.571

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.