MMsINC Database Search


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MMsINC code: MMs03142899

Type: Ionized
Formula: C₂₀H₂₄NO₂+

SMILES:

O1C(COC12c1c(CCc3c2cccc3)cccc1)C[NH+](C)C

InChI:

InChI=1/C20H23NO2/c1-21(2)13-17-14-22-20(23-17)18-9-5-3-7-15(18)11-12-16-8-4-6-10-19(16)20/h3-10,17H,11-14H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.085 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -4.33572	SlogP: 1.85764	Reactive groups: 0

Topological Properties
Globularity: 0.169689	Sterimol/B1: 2.93782	Sterimol/B2: 5.13851	Sterimol/B3: 5.4099
Sterimol/B4: 7.11483	Sterimol/L: 12.8507

Surface and Volume Properties
Accessible surface: 554.073	Positive charged surface: 408.612	Negative charged surface: 145.461	Volume: 323.875
Hydrophobic surface: 502.47	Hydrophilic surface: 51.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs03142898
PUBCHEM-ZINC04626628