MMsINC Database Search


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MMsINC code: MMs01816285

Type: Neutral
Formula: C₂₁H₂₈NO₂+

SMILES:

O(CCC)c1ccc(cc1)C(=O)C(C[N+](C)(C)C)c1ccccc1

InChI:

InChI=1/C21H28NO2/c1-5-15-24-19-13-11-18(12-14-19)21(23)20(16-22(2,3)4)17-9-7-6-8-10-17/h6-14,20H,5,15-16H2,1-4H3/q+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.349 kcal/mol

Physical Properties
Molecular Weight: 326.46 g/mol	logS: -3.74059	SlogP: 4.1481	Reactive groups: 0

Topological Properties
Globularity: 0.085349	Sterimol/B1: 3.79928	Sterimol/B2: 4.3233	Sterimol/B3: 4.58813
Sterimol/B4: 5.69142	Sterimol/L: 17.8442

Surface and Volume Properties
Accessible surface: 613.458	Positive charged surface: 436.155	Negative charged surface: 177.303	Volume: 346.125
Hydrophobic surface: 516.514	Hydrophilic surface: 96.944

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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Ions/Tautomers related molecules: no related molecules available.