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MMsINC code: MMs02498517

Type: Ionized
Formula: C₁₉H₂₂N₃O₂+

SMILES:

O(C)c1cc2c(nc3c(c2)cccc3C(=O)NCC[NH+](C)C)cc1

InChI:

InChI=1/C19H21N3O2/c1-22(2)10-9-20-19(23)16-6-4-5-13-11-14-12-15(24-3)7-8-17(14)21-18(13)16/h4-8,11-12H,9-10H2,1-3H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.258 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -3.89011	SlogP: 1.2709	Reactive groups: 0

Topological Properties
Globularity: 0.0376906	Sterimol/B1: 2.43975	Sterimol/B2: 4.19361	Sterimol/B3: 4.54686
Sterimol/B4: 8.33375	Sterimol/L: 16.6917

Surface and Volume Properties
Accessible surface: 602.456	Positive charged surface: 445.218	Negative charged surface: 146.318	Volume: 328.5
Hydrophobic surface: 484.43	Hydrophilic surface: 118.026

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

MMs02498516
NCID-ZINC05808484