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MMsINC code: MMs01890081

Type: Neutral
Formula: C₂₄H₄₀N₂O₂

SMILES:

OC(CCN1CCCCCC1)c1ccc(cc1)C(O)CCN1CCCCCC1

InChI:

InChI=1/C24H40N2O2/c27-23(13-19-25-15-5-1-2-6-16-25)21-9-11-22(12-10-21)24(28)14-20-26-17-7-3-4-8-18-26/h9-12,23-24,27-28H,1-8,13-20H2/t23-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9224 kcal/mol

Physical Properties
Molecular Weight: 388.596 g/mol	logS: -3.03808	SlogP: 4.4766	Reactive groups: 0

Topological Properties
Globularity: 0.0391	Sterimol/B1: 2.42075	Sterimol/B2: 3.93192	Sterimol/B3: 4.66843
Sterimol/B4: 5.57708	Sterimol/L: 22.3713

Surface and Volume Properties
Accessible surface: 727.483	Positive charged surface: 566.663	Negative charged surface: 160.82	Volume: 418.125
Hydrophobic surface: 656.235	Hydrophilic surface: 71.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01890082
IBS-ZINC04729693