MMsINC Database Search


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MMsINC code: MMs00447312

Type: Neutral
Formula: C₁₉H₂₈NO₃+

SMILES:

O(C(=O)C(CO)c1ccccc1)C1CC2[N+](C(C1)CC2)(CC)C

InChI:

InChI=1/C19H28NO3/c1-3-20(2)15-9-10-16(20)12-17(11-15)23-19(22)18(13-21)14-7-5-4-6-8-14/h4-8,15-18,21H,3,9-13H2,1-2H3/q+1/t15-,16+,17+,18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.853 kcal/mol

Physical Properties
Molecular Weight: 318.437 g/mol	logS: -2.69958	SlogP: 2.4656	Reactive groups: 0

Topological Properties
Globularity: 0.122739	Sterimol/B1: 2.7899	Sterimol/B2: 3.0313	Sterimol/B3: 4.73865
Sterimol/B4: 5.35714	Sterimol/L: 16.0865

Surface and Volume Properties
Accessible surface: 549.67	Positive charged surface: 400.82	Negative charged surface: 148.85	Volume: 323.75
Hydrophobic surface: 458.907	Hydrophilic surface: 90.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.