MMsINC Database Search


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MMsINC code: MMs00843052

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCCc1ccc(cc1)C)C1CCCCC1

InChI:

InChI=1/C20H28N2O2/c1-15-7-9-16(10-8-15)11-12-21-20(24)17-13-19(23)22(14-17)18-5-3-2-4-6-18/h7-10,17-18H,2-6,11-14H2,1H3,(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5568 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.39136	SlogP: 2.83489	Reactive groups: 0

Topological Properties
Globularity: 0.035581	Sterimol/B1: 2.58314	Sterimol/B2: 3.10652	Sterimol/B3: 4.57643
Sterimol/B4: 4.58162	Sterimol/L: 21.2487

Surface and Volume Properties
Accessible surface: 631.069	Positive charged surface: 445.572	Negative charged surface: 185.497	Volume: 344.875
Hydrophobic surface: 565.075	Hydrophilic surface: 65.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.