MMsINC Database Search


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MMsINC code: MMs00257410

Type: Ionized
Formula: C₁₈H₂₂NO+

SMILES:

O(CC#Cc1ccccc1)CC#CC[NH+]1CCCCC1

InChI:

InChI=1/C18H21NO/c1-3-10-18(11-4-1)12-9-17-20-16-8-7-15-19-13-5-2-6-14-19/h1,3-4,10-11H,2,5-6,13-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5355 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -3.98521	SlogP: 1.12692	Reactive groups: 0

Topological Properties
Globularity: 0.0678876	Sterimol/B1: 3.10946	Sterimol/B2: 3.63039	Sterimol/B3: 3.67561
Sterimol/B4: 7.90507	Sterimol/L: 15.4778

Surface and Volume Properties
Accessible surface: 606.868	Positive charged surface: 417.913	Negative charged surface: 188.955	Volume: 301.375
Hydrophobic surface: 498.678	Hydrophilic surface: 108.19

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

search links for this molecule:

Parent related molecule:

MMs00257409
ASINEX-ZINC01786448