MMsINC Database Search


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MMsINC code: MMs03460414

Type: Ionized
Formula: C₁₉H₂₂N₃O+

SMILES:

O=C(NCCC[NH+](C)C)c1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C19H21N3O/c1-22(2)12-6-11-20-19(23)16-9-5-8-15-13-14-7-3-4-10-17(14)21-18(15)16/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5074 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -4.0415	SlogP: 1.6524	Reactive groups: 0

Topological Properties
Globularity: 0.0442952	Sterimol/B1: 2.32516	Sterimol/B2: 4.79955	Sterimol/B3: 5.51386
Sterimol/B4: 6.89966	Sterimol/L: 15.9032

Surface and Volume Properties
Accessible surface: 593.619	Positive charged surface: 413.64	Negative charged surface: 168.92	Volume: 317.625
Hydrophobic surface: 483.067	Hydrophilic surface: 110.552

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03460413
PUBCHEM-ZINC05957680