MMsINC Database Search


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MMsINC code: MMs02471976

Type: Ionized
Formula: C₁₉H₂₂N₃O₂+

SMILES:

O(C)c1c2c(nc3c(c2)cccc3C(=O)NCC[NH+](C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4786 kcal/mol

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

Topological Properties
Globularity: 0.0361544	Sterimol/B1: 2.45848	Sterimol/B2: 4.47518	Sterimol/B3: 4.96934
Sterimol/B4: 7.29425	Sterimol/L: 17.5176

Surface and Volume Properties
Accessible surface: 599.213	Positive charged surface: 447.243	Negative charged surface: 141.246	Volume: 326
Hydrophobic surface: 486.874	Hydrophilic surface: 112.339

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:

MMs02471975
NCID-ZINC05541365