MMsINC Database Search


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MMsINC code: MMs02420886

Type: Neutral
Formula: C₂₀H₂₆NO+

SMILES:

OC(C([N+]1(CCCCC1)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H26NO/c1-21(15-9-4-10-16-21)19(17-11-5-2-6-12-17)20(22)18-13-7-3-8-14-18/h2-3,5-8,11-14,19-20,22H,4,9-10,15-16H2,1H3/q+1/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.353 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.44546	SlogP: 4.2828	Reactive groups: 0

Topological Properties
Globularity: 0.214204	Sterimol/B1: 2.55829	Sterimol/B2: 4.86337	Sterimol/B3: 5.02773
Sterimol/B4: 5.5059	Sterimol/L: 14.1732

Surface and Volume Properties
Accessible surface: 508.533	Positive charged surface: 339.403	Negative charged surface: 169.131	Volume: 310.625
Hydrophobic surface: 461.748	Hydrophilic surface: 46.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.