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MMsINC code: MMs03518544

Type: Ionized
Formula: C₂₁H₂₅N₂O₃+

SMILES:

O1CC[NH+](CC1)CC(=O)NC(CC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H24N2O3/c24-20(18-9-5-2-6-10-18)15-19(17-7-3-1-4-8-17)22-21(25)16-23-11-13-26-14-12-23/h1-10,19H,11-16H2,(H,22,25)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.902 kcal/mol

Physical Properties
Molecular Weight: 353.442 g/mol	logS: -3.67716	SlogP: 1.1275	Reactive groups: 0

Topological Properties
Globularity: 0.0832048	Sterimol/B1: 2.49957	Sterimol/B2: 3.50082	Sterimol/B3: 3.60148
Sterimol/B4: 12.3938	Sterimol/L: 15.721

Surface and Volume Properties
Accessible surface: 639.317	Positive charged surface: 437.164	Negative charged surface: 202.153	Volume: 360.875
Hydrophobic surface: 561.09	Hydrophilic surface: 78.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03518543
PUBCHEM-ZINC06061834