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MMsINC code: MMs03485858

Type: Ionized
Formula: C₁₇H₂₁N₂O₄+

SMILES:

O(CC(O)C[NH2+]C(C)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H20N2O4/c1-13(14-5-3-2-4-6-14)18-11-16(20)12-23-17-9-7-15(8-10-17)19(21)22/h2-10,13,16,18,20H,11-12H2,1H3/p+1/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9544 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -3.86061	SlogP: 1.7546	Reactive groups: 0

Topological Properties
Globularity: 0.0433717	Sterimol/B1: 2.18883	Sterimol/B2: 3.00246	Sterimol/B3: 3.91377
Sterimol/B4: 6.45399	Sterimol/L: 19.4502

Surface and Volume Properties
Accessible surface: 600.36	Positive charged surface: 347.26	Negative charged surface: 253.099	Volume: 309.5
Hydrophobic surface: 448.427	Hydrophilic surface: 151.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03485857
PUBCHEM-ZINC06007597