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MMsINC code: MMs01874181

Type: Ionized
Formula: C₂₁H₂₆NO₂+

SMILES:

O(C(=O)c1ccccc1)C1(CC([NH+](CC1C)C)C)c1ccccc1

InChI:

InChI=1/C21H25NO2/c1-16-15-22(3)17(2)14-21(16,19-12-8-5-9-13-19)24-20(23)18-10-6-4-7-11-18/h4-13,16-17H,14-15H2,1-3H3/p+1/t16-,17-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4919 kcal/mol

Physical Properties
Molecular Weight: 324.444 g/mol	logS: -4.48937	SlogP: 2.9934	Reactive groups: 0

Topological Properties
Globularity: 0.295455	Sterimol/B1: 2.34241	Sterimol/B2: 3.7279	Sterimol/B3: 6.23105
Sterimol/B4: 9.25742	Sterimol/L: 13.5653

Surface and Volume Properties
Accessible surface: 565.08	Positive charged surface: 373.418	Negative charged surface: 191.662	Volume: 344.125
Hydrophobic surface: 488.034	Hydrophilic surface: 77.046

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

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:

MMs01874180
IBS-ZINC04011834