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MMsINC code: MMs01734606

Type: Ionized
Formula: C₁₆H₁₉N₂O₂+

SMILES:

O1c2cc(ccc2OC1)C[NH+](CCc1ncccc1)C

InChI:

InChI=1/C16H18N2O2/c1-18(9-7-14-4-2-3-8-17-14)11-13-5-6-15-16(10-13)20-12-19-15/h2-6,8,10H,7,9,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8766 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -1.91119	SlogP: 1.33407	Reactive groups: 0

Topological Properties
Globularity: 0.064714	Sterimol/B1: 2.32831	Sterimol/B2: 2.51159	Sterimol/B3: 5.25971
Sterimol/B4: 5.63201	Sterimol/L: 17.9623

Surface and Volume Properties
Accessible surface: 528.132	Positive charged surface: 391.911	Negative charged surface: 136.221	Volume: 275
Hydrophobic surface: 437.704	Hydrophilic surface: 90.428

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01734605
IBS-ZINC00300373