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MMsINC code: MMs02349752

Type: Ionized
Formula: C₁₇H₂₀N₃O₅+

SMILES:

O1c2c(OC1)cc1N=CN(CC(=O)CC3[NH2+]CCCC3O)C(=O)c1c2

InChI:

InChI=1/C17H19N3O5/c21-10(4-13-14(22)2-1-3-18-13)7-20-8-19-12-6-16-15(24-9-25-16)5-11(12)17(20)23/h5-6,8,13-14,18,22H,1-4,7,9H2/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8781 kcal/mol

Physical Properties
Molecular Weight: 346.363 g/mol	logS: -2.2425	SlogP: -0.4232	Reactive groups: 1

Topological Properties
Globularity: 0.0875514	Sterimol/B1: 2.67803	Sterimol/B2: 3.94433	Sterimol/B3: 5.21377
Sterimol/B4: 6.07396	Sterimol/L: 15.8603

Surface and Volume Properties
Accessible surface: 571.049	Positive charged surface: 427.569	Negative charged surface: 143.48	Volume: 311
Hydrophobic surface: 370.912	Hydrophilic surface: 200.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02349751
NCID-ZINC01726028