MMsINC Database Search


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MMsINC code: MMs01395863

Type: Ionized
Formula: C₁₉H₂₂N₃O₂+

SMILES:

O1c2c(N(CN3CC[NH+](CC3)Cc3ccccc3)C1=O)cccc2

InChI:

InChI=1/C19H21N3O2/c23-19-22(17-8-4-5-9-18(17)24-19)15-21-12-10-20(11-13-21)14-16-6-2-1-3-7-16/h1-9H,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7486 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -3.45	SlogP: 1.63	Reactive groups: 0

Topological Properties
Globularity: 0.0982561	Sterimol/B1: 2.6603	Sterimol/B2: 3.37971	Sterimol/B3: 3.97419
Sterimol/B4: 7.46072	Sterimol/L: 15.2293

Surface and Volume Properties
Accessible surface: 584.208	Positive charged surface: 385.682	Negative charged surface: 198.526	Volume: 324.5
Hydrophobic surface: 489.946	Hydrophilic surface: 94.262

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01395862
ENAMINE-ZINC03360990