MMsINC Database Search


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MMsINC code: MMs00112303

Type: Neutral
Formula: C₁₉H₂₆NO+

SMILES:

O1C2C(C=3C(CCCC=3)C1c1ccc[n+](c1)C)CCCC2

InChI:

InChI=1/C19H26NO/c1-20-12-6-7-14(13-20)19-17-10-3-2-8-15(17)16-9-4-5-11-18(16)21-19/h6-8,12-13,16-19H,2-5,9-11H2,1H3/q+1/t16-,17+,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.75 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -2.62034	SlogP: 4.3224	Reactive groups: 0

Topological Properties
Globularity: 0.163421	Sterimol/B1: 2.54235	Sterimol/B2: 4.58473	Sterimol/B3: 5.19476
Sterimol/B4: 5.40816	Sterimol/L: 13.9497

Surface and Volume Properties
Accessible surface: 515.8	Positive charged surface: 423.203	Negative charged surface: 92.5973	Volume: 299.375
Hydrophobic surface: 449.547	Hydrophilic surface: 66.253

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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.