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MMsINC code: MMs02796055

Type: Ionized
Formula: C₁₉H₁₈N₃O₄-

SMILES:

O(C)c1cc(ccc1OC)CCNc1ncnc2c1ccc(c2)C(=O)[O-]

InChI:

InChI=1/C19H19N3O4/c1-25-16-6-3-12(9-17(16)26-2)7-8-20-18-14-5-4-13(19(23)24)10-15(14)21-11-22-18/h3-6,9-11H,7-8H2,1-2H3,(H,23,24)(H,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.46 kcal/mol

Physical Properties
Molecular Weight: 352.37 g/mol	logS: -4.40212	SlogP: 1.66507	Reactive groups: 0

Topological Properties
Globularity: 0.0708008	Sterimol/B1: 2.32702	Sterimol/B2: 3.80801	Sterimol/B3: 4.60116
Sterimol/B4: 6.75365	Sterimol/L: 20.0839

Surface and Volume Properties
Accessible surface: 628.796	Positive charged surface: 425.53	Negative charged surface: 197.73	Volume: 330.375
Hydrophobic surface: 443.556	Hydrophilic surface: 185.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
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:

MMs02796054
PUBCHEM-ZINC01293164