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MMsINC code: MMs02945645

Type: Ionized
Formula: C₁₇H₂₄N₃O₄+

SMILES:

O1NC(=CC1C(=O)NCCC[NH+]1CCOCC1)c1ccccc1O

InChI:

InChI=1/C17H23N3O4/c21-15-5-2-1-4-13(15)14-12-16(24-19-14)17(22)18-6-3-7-20-8-10-23-11-9-20/h1-2,4-5,12,16,19,21H,3,6-11H2,(H,18,22)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7401 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -2.09595	SlogP: -0.9421	Reactive groups: 0

Topological Properties
Globularity: 0.039826	Sterimol/B1: 2.48668	Sterimol/B2: 3.85444	Sterimol/B3: 4.35917
Sterimol/B4: 4.7789	Sterimol/L: 19.7027

Surface and Volume Properties
Accessible surface: 613.04	Positive charged surface: 450.217	Negative charged surface: 162.823	Volume: 323.375
Hydrophobic surface: 445.915	Hydrophilic surface: 167.125

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02945644
PUBCHEM-ZINC02863627