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MMsINC code: MMs02845156

Type: Ionized
Formula: C₁₉H₂₂NO₂+

SMILES:

o1c2c(cc(cc2)C(O)C[NH+]2CCCCC2)c2c1cccc2

InChI:

InChI=1/C19H21NO2/c21-17(13-20-10-4-1-5-11-20)14-8-9-19-16(12-14)15-6-2-3-7-18(15)22-19/h2-3,6-9,12,17,21H,1,4-5,10-11,13H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1875 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -5.07556	SlogP: 2.7837	Reactive groups: 0

Topological Properties
Globularity: 0.0373804	Sterimol/B1: 2.48343	Sterimol/B2: 3.26928	Sterimol/B3: 4.01751
Sterimol/B4: 6.85352	Sterimol/L: 18.0189

Surface and Volume Properties
Accessible surface: 557.498	Positive charged surface: 386.019	Negative charged surface: 161.124	Volume: 303.5
Hydrophobic surface: 495.686	Hydrophilic surface: 61.812

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02845155
PUBCHEM-ZINC02004266