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MMsINC code: MMs03093139

Type: Ionized
Formula: C₂₃H₃₂N₃O₃+

SMILES:

O(CCC)c1ccc(cc1)CNC(=O)C[NH+]1CCN(CC1)c1ccc(OC)cc1

InChI:

InChI=1/C23H31N3O3/c1-3-16-29-22-8-4-19(5-9-22)17-24-23(27)18-25-12-14-26(15-13-25)20-6-10-21(28-2)11-7-20/h4-11H,3,12-18H2,1-2H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.506 kcal/mol

Physical Properties
Molecular Weight: 398.527 g/mol	logS: -3.90484	SlogP: 1.7717	Reactive groups: 0

Topological Properties
Globularity: 0.0281141	Sterimol/B1: 2.48698	Sterimol/B2: 3.79281	Sterimol/B3: 4.78127
Sterimol/B4: 5.39007	Sterimol/L: 26.5753

Surface and Volume Properties
Accessible surface: 767.243	Positive charged surface: 582.969	Negative charged surface: 184.274	Volume: 413.5
Hydrophobic surface: 651.711	Hydrophilic surface: 115.532

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

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Parent related molecule:

MMs03093138
PUBCHEM-ZINC04127109