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MMsINC code: MMs00728757

Type: Ionized
Formula: C₁₅H₂₀NO₂+

SMILES:

O(CC#CC[NH+]1CCCC1)c1ccccc1OC

InChI:

InChI=1/C15H19NO2/c1-17-14-8-2-3-9-15(14)18-13-7-6-12-16-10-4-5-11-16/h2-3,8-9H,4-5,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4958 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -2.83976	SlogP: 0.756108	Reactive groups: 0

Topological Properties
Globularity: 0.0300191	Sterimol/B1: 2.16302	Sterimol/B2: 2.96962	Sterimol/B3: 3.54464
Sterimol/B4: 7.24615	Sterimol/L: 16.1704

Surface and Volume Properties
Accessible surface: 539.256	Positive charged surface: 413.046	Negative charged surface: 126.209	Volume: 264
Hydrophobic surface: 457.35	Hydrophilic surface: 81.906

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00728756
CHEMBRIDGE-ZINC02862852