MMsINC Database Search


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MMsINC code: MMs00292293

Type: Ionized
Formula: C₂₂H₂₈NO₂+

SMILES:

OC1(CC[NH+](CC1C(=O)c1ccccc1)CCCC)c1ccccc1

InChI:

InChI=1/C22H27NO2/c1-2-3-15-23-16-14-22(25,19-12-8-5-9-13-19)20(17-23)21(24)18-10-6-4-7-11-18/h4-13,20,25H,2-3,14-17H2,1H3/p+1/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6967 kcal/mol

Physical Properties
Molecular Weight: 338.471 g/mol	logS: -4.27994	SlogP: 2.7735	Reactive groups: 0

Topological Properties
Globularity: 0.127168	Sterimol/B1: 3.53558	Sterimol/B2: 4.32336	Sterimol/B3: 4.72711
Sterimol/B4: 5.73959	Sterimol/L: 16.4884

Surface and Volume Properties
Accessible surface: 594.735	Positive charged surface: 432.568	Negative charged surface: 162.167	Volume: 360.875
Hydrophobic surface: 516.66	Hydrophilic surface: 78.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00292292
ASINEX-ZINC03894363