MMsINC Database Search


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MMsINC code: MMs00715224

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(Nc1ccccc1C)CCCCC(=O)Nc1ccccc1C

InChI:

InChI=1/C20H24N2O2/c1-15-9-3-5-11-17(15)21-19(23)13-7-8-14-20(24)22-18-12-6-4-10-16(18)2/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2221 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.07172	SlogP: 4.44104	Reactive groups: 0

Topological Properties
Globularity: 0.0102692	Sterimol/B1: 2.47694	Sterimol/B2: 2.79183	Sterimol/B3: 2.9734
Sterimol/B4: 6.83327	Sterimol/L: 20.7309

Surface and Volume Properties
Accessible surface: 636.453	Positive charged surface: 408.008	Negative charged surface: 228.444	Volume: 334.75
Hydrophobic surface: 571.211	Hydrophilic surface: 65.242

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.