MMsINC Database Search


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MMsINC code: MMs00266097

Type: Neutral
Formula: C₁₈H₂₂NO+

SMILES:

OCC#CC[N+]1(CCCCC1)CC#Cc1ccccc1

InChI:

InChI=1/C18H22NO/c20-17-8-7-15-19(13-5-2-6-14-19)16-9-12-18-10-3-1-4-11-18/h1,3-4,10-11,20H,2,5-6,13-17H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9643 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -3.53404	SlogP: 2.03452	Reactive groups: 0

Topological Properties
Globularity: 0.132771	Sterimol/B1: 3.65868	Sterimol/B2: 3.95891	Sterimol/B3: 5.36826
Sterimol/B4: 7.40694	Sterimol/L: 14.3616

Surface and Volume Properties
Accessible surface: 554.703	Positive charged surface: 376.915	Negative charged surface: 177.789	Volume: 291.375
Hydrophobic surface: 432.776	Hydrophilic surface: 121.927

Pharmacophoric Properties
Hydrogen bond donors: 1	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.