MMsINC Database Search


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MMsINC code: MMs03521226

Type: Neutral
Formula: C₂₀H₃₀NO₃+

SMILES:

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

InChI:

InChI=1/C20H30NO3/c1-21(2)17-9-10-18(21)13-19(12-17)24-20(23)11-8-16(14-22)15-6-4-3-5-7-15/h3-7,16-19,22H,8-14H2,1-2H3/q+1/t16-,17-,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.764 kcal/mol

Physical Properties
Molecular Weight: 332.464 g/mol	logS: -2.45606	SlogP: 2.8557	Reactive groups: 1

Topological Properties
Globularity: 0.0660121	Sterimol/B1: 3.38687	Sterimol/B2: 3.75281	Sterimol/B3: 4.16511
Sterimol/B4: 5.16113	Sterimol/L: 18.0683

Surface and Volume Properties
Accessible surface: 612.404	Positive charged surface: 457.088	Negative charged surface: 155.316	Volume: 344
Hydrophobic surface: 502.664	Hydrophilic surface: 109.74

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.