MMsINC Database Search


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MMsINC code: MMs00447272

Type: Neutral
Formula: C₂₀H₂₆NO₃+

SMILES:

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

InChI:

InChI=1/C20H26NO3/c1-3-11-21(2)16-9-10-17(21)13-18(12-16)24-20(23)19(14-22)15-7-5-4-6-8-15/h1,4-8,16-19,22H,9-14H2,2H3/q+1/t16-,17+,18-,19-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.736 kcal/mol

Physical Properties
Molecular Weight: 328.432 g/mol	logS: -3.29102	SlogP: 2.07891	Reactive groups: 0

Topological Properties
Globularity: 0.0925111	Sterimol/B1: 3.00647	Sterimol/B2: 3.75913	Sterimol/B3: 4.51341
Sterimol/B4: 5.76345	Sterimol/L: 17.4621

Surface and Volume Properties
Accessible surface: 583.196	Positive charged surface: 388.673	Negative charged surface: 194.523	Volume: 333.625
Hydrophobic surface: 490.213	Hydrophilic surface: 92.983

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.