MMsINC Database Search


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MMsINC code: MMs02978178

Type: Ionized
Formula: C₂₁H₂₆NO₂+

SMILES:

O(CCCC[NH+]1CCCC1)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H25NO2/c23-21(18-8-2-1-3-9-18)19-10-12-20(13-11-19)24-17-7-6-16-22-14-4-5-15-22/h1-3,8-13H,4-7,14-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4438 kcal/mol

Physical Properties
Molecular Weight: 324.444 g/mol	logS: -4.33749	SlogP: 2.7553	Reactive groups: 0

Topological Properties
Globularity: 0.0299622	Sterimol/B1: 2.36452	Sterimol/B2: 3.14165	Sterimol/B3: 3.78241
Sterimol/B4: 7.32984	Sterimol/L: 21.1666

Surface and Volume Properties
Accessible surface: 654.58	Positive charged surface: 456.855	Negative charged surface: 197.726	Volume: 346.125
Hydrophobic surface: 589.721	Hydrophilic surface: 64.859

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

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Parent related molecule:

MMs02978177
PUBCHEM-ZINC03002009