MMsINC Database Search


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MMsINC code: MMs00117128

Type: Neutral
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O(CC(O)Cn1c2c([n+](CC)c1C)cccc2)c1ccccc1

InChI:

InChI=1/C19H23N2O2/c1-3-20-15(2)21(19-12-8-7-11-18(19)20)13-16(22)14-23-17-9-5-4-6-10-17/h4-12,16,22H,3,13-14H2,1-2H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4548 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -3.52989	SlogP: 3.22982	Reactive groups: 0

Topological Properties
Globularity: 0.056096	Sterimol/B1: 2.57879	Sterimol/B2: 3.24017	Sterimol/B3: 4.40965
Sterimol/B4: 7.97741	Sterimol/L: 17.3198

Surface and Volume Properties
Accessible surface: 585.134	Positive charged surface: 374.384	Negative charged surface: 210.75	Volume: 320.625
Hydrophobic surface: 494.717	Hydrophilic surface: 90.417

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.