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MMsINC code: MMs03284598

Type: Ionized
Formula: C₁₉H₂₄N₃O+

SMILES:

O(Cc1nc2c(n1CCC[NH+](C)C)cccc2)c1ccccc1

InChI:

InChI=1/C19H23N3O/c1-21(2)13-8-14-22-18-12-7-6-11-17(18)20-19(22)15-23-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1829 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -3.42396	SlogP: 2.6827	Reactive groups: 0

Topological Properties
Globularity: 0.0967625	Sterimol/B1: 2.15874	Sterimol/B2: 3.93676	Sterimol/B3: 4.57247
Sterimol/B4: 8.30649	Sterimol/L: 15.7968

Surface and Volume Properties
Accessible surface: 581.157	Positive charged surface: 410.116	Negative charged surface: 171.04	Volume: 330.25
Hydrophobic surface: 496.089	Hydrophilic surface: 85.068

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:

MMs03284597
PUBCHEM-ZINC05489596