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MMsINC code: MMs03546834

Type: Ionized
Formula: C₁₄H₁₉N₂O+

SMILES:

OCCCC1[NH2+]CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C14H18N2O/c17-9-3-6-13-14-11(7-8-15-13)10-4-1-2-5-12(10)16-14/h1-2,4-5,13,15-17H,3,6-9H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.376 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -1.92868	SlogP: 1.19647	Reactive groups: 0

Topological Properties
Globularity: 0.0469142	Sterimol/B1: 2.58012	Sterimol/B2: 3.55865	Sterimol/B3: 4.20178
Sterimol/B4: 5.62757	Sterimol/L: 14.928

Surface and Volume Properties
Accessible surface: 467.38	Positive charged surface: 342.53	Negative charged surface: 119.287	Volume: 240.875
Hydrophobic surface: 363.115	Hydrophilic surface: 104.265

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03546833
PUBCHEM-ZINC06117793