MMsINC Database Search


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MMsINC code: MMs00076477

Type: Neutral
Formula: C₁₇H₁₉N₂O₂+

SMILES:

O(CC(O)Cn1c2c([n+](c1)C)cccc2)c1ccccc1

InChI:

InChI=1/C17H19N2O2/c1-18-13-19(17-10-6-5-9-16(17)18)11-14(20)12-21-15-7-3-2-4-8-15/h2-10,13-14,20H,11-12H2,1H3/q+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9734 kcal/mol

Physical Properties
Molecular Weight: 283.351 g/mol	logS: -3.21039	SlogP: 2.5313	Reactive groups: 0

Topological Properties
Globularity: 0.0573486	Sterimol/B1: 2.39217	Sterimol/B2: 3.65511	Sterimol/B3: 3.96231
Sterimol/B4: 7.67693	Sterimol/L: 16.8116

Surface and Volume Properties
Accessible surface: 547.833	Positive charged surface: 374.215	Negative charged surface: 173.618	Volume: 286.75
Hydrophobic surface: 456.472	Hydrophilic surface: 91.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.