MMsINC Database Search


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MMsINC code: MMs00993495

Type: Ionized
Formula: C₂₁H₂₈NO₂+

SMILES:

O1CC[NH+](CC1)CC(C(O)(CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H27NO2/c1-2-21(23,19-11-7-4-8-12-19)20(18-9-5-3-6-10-18)17-22-13-15-24-16-14-22/h3-12,20,23H,2,13-17H2,1H3/p+1/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.166 kcal/mol

Physical Properties
Molecular Weight: 326.46 g/mol	logS: -3.55379	SlogP: 2.2946	Reactive groups: 0

Topological Properties
Globularity: 0.216153	Sterimol/B1: 3.66592	Sterimol/B2: 3.70767	Sterimol/B3: 3.9236
Sterimol/B4: 7.41364	Sterimol/L: 12.6441

Surface and Volume Properties
Accessible surface: 589.029	Positive charged surface: 424.236	Negative charged surface: 164.793	Volume: 350.375
Hydrophobic surface: 526.848	Hydrophilic surface: 62.181

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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Parent related molecule:

MMs00993494
CHEMDIV-ZINC05153026