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MMsINC code: MMs02615900

Type: Ionized
Formula: C₂₀H₃₄N₃O₃+

SMILES:

O(C)c1cccc(OC)c1C[NH+]1CCC(N(CCC)C(=O)NCC)CC1

InChI:

InChI=1/C20H33N3O3/c1-5-12-23(20(24)21-6-2)16-10-13-22(14-11-16)15-17-18(25-3)8-7-9-19(17)26-4/h7-9,16H,5-6,10-15H2,1-4H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.30355 kcal/mol

Physical Properties
Molecular Weight: 364.51 g/mol	logS: -2.64907	SlogP: 1.959	Reactive groups: 0

Topological Properties
Globularity: 0.100087	Sterimol/B1: 2.22187	Sterimol/B2: 3.01188	Sterimol/B3: 5.31372
Sterimol/B4: 8.82787	Sterimol/L: 16.4603

Surface and Volume Properties
Accessible surface: 678.973	Positive charged surface: 565.367	Negative charged surface: 113.606	Volume: 387.375
Hydrophobic surface: 601.313	Hydrophilic surface: 77.66

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

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:

MMs02615899
PEAKDALE-ZINC04240822