MMsINC Database Search


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MMsINC code: MMs00801651

Type: Ionized
Formula: C₂₁H₂₆NO₂+

SMILES:

O(CC[NH+]1CCC(CC1)C)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H25NO2/c1-17-11-13-22(14-12-17)15-16-24-20-9-7-19(8-10-20)21(23)18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.276 kcal/mol

Physical Properties
Molecular Weight: 324.444 g/mol	logS: -4.65094	SlogP: 2.6112	Reactive groups: 0

Topological Properties
Globularity: 0.0481899	Sterimol/B1: 2.09799	Sterimol/B2: 3.42691	Sterimol/B3: 4.08909
Sterimol/B4: 7.64355	Sterimol/L: 18.1775

Surface and Volume Properties
Accessible surface: 633.103	Positive charged surface: 437.885	Negative charged surface: 195.218	Volume: 344
Hydrophobic surface: 559.927	Hydrophilic surface: 73.176

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00801650
CHEMBRIDGE-ZINC04845291