MMsINC Database Search


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MMsINC code: MMs02983371

Type: Neutral
Formula: C₁₅H₁₉N₂O₂+

SMILES:

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

InChI:

InChI=1/C15H19N2O2/c1-12-6-8-17(9-7-12)10-14(18)11-19-15-4-2-13(16)3-5-15/h2-9,14,18H,10-11,16H2,1H3/q+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1021 kcal/mol

Physical Properties
Molecular Weight: 259.329 g/mol	logS: -1.83334	SlogP: 1.57102	Reactive groups: 0

Topological Properties
Globularity: 0.0451398	Sterimol/B1: 3.4331	Sterimol/B2: 3.57309	Sterimol/B3: 3.6296
Sterimol/B4: 4.15027	Sterimol/L: 18.1943

Surface and Volume Properties
Accessible surface: 532.327	Positive charged surface: 370.882	Negative charged surface: 161.445	Volume: 263.875
Hydrophobic surface: 396.656	Hydrophilic surface: 135.671

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.