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MMsINC code: MMs00309677

Type: Ionized
Formula: C₁₉H₂₆NO₂+

SMILES:

O(CC(O)C[NH+]1CCCCC1C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H25NO2/c1-15-6-4-5-11-20(15)13-18(21)14-22-19-10-9-16-7-2-3-8-17(16)12-19/h2-3,7-10,12,15,18,21H,4-6,11,13-14H2,1H3/p+1/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7743 kcal/mol

Physical Properties
Molecular Weight: 300.422 g/mol	logS: -4.06546	SlogP: 2.0368	Reactive groups: 0

Topological Properties
Globularity: 0.0258974	Sterimol/B1: 2.12271	Sterimol/B2: 2.51292	Sterimol/B3: 3.78856
Sterimol/B4: 6.64573	Sterimol/L: 18.9178

Surface and Volume Properties
Accessible surface: 590.288	Positive charged surface: 409.964	Negative charged surface: 168.676	Volume: 320.75
Hydrophobic surface: 526.996	Hydrophilic surface: 63.292

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

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:

MMs00309676
ASINEX-ZINC04135251