MMsINC Database Search


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MMsINC code: MMs01726815

Type: Neutral
Formula: C₂₀H₃₀NO₃+

SMILES:

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

InChI:

InChI=1/C20H30NO3/c1-21(2)13-12-18(15-21)24-19(22)14-20(23,17-10-6-7-11-17)16-8-4-3-5-9-16/h3-5,8-9,17-18,23H,6-7,10-15H2,1-2H3/q+1/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5693 kcal/mol

Physical Properties
Molecular Weight: 332.464 g/mol	logS: -3.22326	SlogP: 3.1579	Reactive groups: 1

Topological Properties
Globularity: 0.0798037	Sterimol/B1: 2.84554	Sterimol/B2: 3.61355	Sterimol/B3: 4.5256
Sterimol/B4: 7.58388	Sterimol/L: 16.6245

Surface and Volume Properties
Accessible surface: 602.851	Positive charged surface: 489.898	Negative charged surface: 112.954	Volume: 345.5
Hydrophobic surface: 519.983	Hydrophilic surface: 82.868

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.