MMsINC Database Search


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MMsINC code: MMs02825954

Type: Ionized
Formula: C₁₉H₂₈N₃O₃+

SMILES:

O(CCOC)c1nc2c(cccc2)c(c1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C19H27N3O3/c1-4-22(5-2)11-10-20-19(23)16-14-18(25-13-12-24-3)21-17-9-7-6-8-15(16)17/h6-9,14H,4-5,10-13H2,1-3H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3144 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.15175	SlogP: 0.9145	Reactive groups: 0

Topological Properties
Globularity: 0.101343	Sterimol/B1: 2.32358	Sterimol/B2: 3.20025	Sterimol/B3: 6.44114
Sterimol/B4: 9.66923	Sterimol/L: 16.4541

Surface and Volume Properties
Accessible surface: 655.27	Positive charged surface: 511.144	Negative charged surface: 138.358	Volume: 356.125
Hydrophobic surface: 545.722	Hydrophilic surface: 109.548

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

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Parent related molecule:

MMs02825953
PUBCHEM-ZINC01851695