MMsINC Database Search


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MMsINC code: MMs03390749

Type: Neutral
Formula: C₁₅H₁₉N₂O₂+

SMILES:

O(CC(O)C[n+]1cc(ccc1)C)c1ccc(N)cc1

InChI:

InChI=1/C15H19N2O2/c1-12-3-2-8-17(9-12)10-14(18)11-19-15-6-4-13(16)5-7-15/h2-9,14,18H,10-11,16H2,1H3/q+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4547 kcal/mol

Physical Properties
Molecular Weight: 259.329 g/mol	logS: -1.51989	SlogP: 1.57102	Reactive groups: 0

Topological Properties
Globularity: 0.0539693	Sterimol/B1: 2.37428	Sterimol/B2: 3.34397	Sterimol/B3: 4.15235
Sterimol/B4: 5.8859	Sterimol/L: 17.1298

Surface and Volume Properties
Accessible surface: 526.33	Positive charged surface: 364.856	Negative charged surface: 161.473	Volume: 264.875
Hydrophobic surface: 396.286	Hydrophilic surface: 130.044

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.