MMsINC Database Search


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MMsINC code: MMs03413723

Type: Neutral
Formula: C₂₀H₂₆NO+

SMILES:

O(CCCCCC)c1ccc(cc1)\C=C/c1cc[n+](cc1)C

InChI:

InChI=1/C20H26NO/c1-3-4-5-6-17-22-20-11-9-18(10-12-20)7-8-19-13-15-21(2)16-14-19/h7-16H,3-6,17H2,1-2H3/q+1/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3356 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -4.99556	SlogP: 4.9998	Reactive groups: 0

Topological Properties
Globularity: 0.0309161	Sterimol/B1: 2.95862	Sterimol/B2: 3.55541	Sterimol/B3: 4.518
Sterimol/B4: 6.36968	Sterimol/L: 18.8329

Surface and Volume Properties
Accessible surface: 616.722	Positive charged surface: 479.464	Negative charged surface: 137.258	Volume: 328.5
Hydrophobic surface: 539.028	Hydrophilic surface: 77.694

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.