MMsINC Database Search


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MMsINC code: MMs03699193

Type: Ionized
Formula: C₂₁H₂₆NO₃+

SMILES:

O1C(=O)C(CC1C[NH+](CCO)CC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25NO3/c1-2-22(13-14-23)16-19-15-21(20(24)25-19,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,23H,2,13-16H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7213 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -3.69388	SlogP: 1.1853	Reactive groups: 0

Topological Properties
Globularity: 0.137401	Sterimol/B1: 3.06357	Sterimol/B2: 3.33959	Sterimol/B3: 4.56335
Sterimol/B4: 8.8516	Sterimol/L: 14.0745

Surface and Volume Properties
Accessible surface: 611.282	Positive charged surface: 414.394	Negative charged surface: 196.888	Volume: 353.25
Hydrophobic surface: 508.28	Hydrophilic surface: 103.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03699192
PUBCHEM-ZINC06384892