MMsINC Database Search


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MMsINC code: MMs02217959

Type: Neutral
Formula: C₁₉H₂₈NO₃+

SMILES:

O(C(=O)C(O)(C1CCCC1)c1ccccc1)C1CC[N+](C1)(C)C

InChI:

InChI=1/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.281 kcal/mol

Physical Properties
Molecular Weight: 318.437 g/mol	logS: -3.34134	SlogP: 2.7678	Reactive groups: 0

Topological Properties
Globularity: 0.0982056	Sterimol/B1: 2.26133	Sterimol/B2: 5.02451	Sterimol/B3: 5.53393
Sterimol/B4: 5.8199	Sterimol/L: 14.4916

Surface and Volume Properties
Accessible surface: 577.842	Positive charged surface: 445.37	Negative charged surface: 132.471	Volume: 326.75
Hydrophobic surface: 494.232	Hydrophilic surface: 83.61

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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Ions/Tautomers related molecules: no related molecules available.