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MMsINC code: MMs00840851

Type: Ionized
Formula: C₂₀H₃₁N₂O₃+

SMILES:

O(C)c1c(cccc1OC)C[NH+]1CC(CCC1)C(=O)N1CCCCC1

InChI:

InChI=1/C20H30N2O3/c1-24-18-10-6-8-16(19(18)25-2)14-21-11-7-9-17(15-21)20(23)22-12-4-3-5-13-22/h6,8,10,17H,3-5,7,9,11-15H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3765 kcal/mol

Physical Properties
Molecular Weight: 347.479 g/mol	logS: -2.46229	SlogP: 1.7776	Reactive groups: 0

Topological Properties
Globularity: 0.0820213	Sterimol/B1: 2.57636	Sterimol/B2: 3.96671	Sterimol/B3: 4.34
Sterimol/B4: 7.17935	Sterimol/L: 17.3667

Surface and Volume Properties
Accessible surface: 627.802	Positive charged surface: 524.08	Negative charged surface: 103.722	Volume: 363.625
Hydrophobic surface: 587.524	Hydrophilic surface: 40.278

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00840850
CHEMDIV-ZINC00212274