MMsINC Database Search


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MMsINC code: MMs00806299

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)N1CCc2c(C1)cccc2)C1CCCCC1

InChI:

InChI=1/C20H26N2O2/c23-19-12-17(14-22(19)18-8-2-1-3-9-18)20(24)21-11-10-15-6-4-5-7-16(15)13-21/h4-7,17-18H,1-3,8-14H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6777 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -2.93385	SlogP: 3.01887	Reactive groups: 0

Topological Properties
Globularity: 0.0473135	Sterimol/B1: 3.47022	Sterimol/B2: 3.68434	Sterimol/B3: 3.70654
Sterimol/B4: 4.6884	Sterimol/L: 18.1224

Surface and Volume Properties
Accessible surface: 583.722	Positive charged surface: 416.275	Negative charged surface: 167.447	Volume: 329.875
Hydrophobic surface: 534.092	Hydrophilic surface: 49.63

Pharmacophoric Properties
Hydrogen bond donors: 0	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.