MMsINC Database Search


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MMsINC code: MMs00074510

Type: Neutral
Formula: C₁₉H₂₃N₂O₃+

SMILES:

O(CC(O)Cn1c2c([n+](C)c1C)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C19H23N2O3/c1-14-20(2)18-6-4-5-7-19(18)21(14)12-15(22)13-24-17-10-8-16(23-3)9-11-17/h4-11,15,22H,12-13H2,1-3H3/q+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.757 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -3.25306	SlogP: 2.84832	Reactive groups: 0

Topological Properties
Globularity: 0.052435	Sterimol/B1: 2.07689	Sterimol/B2: 2.62946	Sterimol/B3: 4.90333
Sterimol/B4: 8.46543	Sterimol/L: 18.5645

Surface and Volume Properties
Accessible surface: 605.396	Positive charged surface: 426.493	Negative charged surface: 178.903	Volume: 327.375
Hydrophobic surface: 514.677	Hydrophilic surface: 90.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.