MMsINC Database Search


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MMsINC code: MMs03222624

Type: Neutral
Formula: C₂₃H₄₀N₂O

SMILES:

O=C(N(CC(CCCC)CC)CC(CCCC)CC)c1ccc(N)cc1

InChI:

InChI=1/C23H40N2O/c1-5-9-11-19(7-3)17-25(18-20(8-4)12-10-6-2)23(26)21-13-15-22(24)16-14-21/h13-16,19-20H,5-12,17-18,24H2,1-4H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.003 kcal/mol

Physical Properties
Molecular Weight: 360.586 g/mol	logS: -6.72916	SlogP: 6.1438	Reactive groups: 0

Topological Properties
Globularity: 0.226603	Sterimol/B1: 1.969	Sterimol/B2: 2.50783	Sterimol/B3: 7.96031
Sterimol/B4: 9.61911	Sterimol/L: 17.1015

Surface and Volume Properties
Accessible surface: 668.784	Positive charged surface: 484.077	Negative charged surface: 184.708	Volume: 409.75
Hydrophobic surface: 505.742	Hydrophilic surface: 163.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.