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MMsINC code: MMs03485866

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)=74.0969 kcal/mol

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

Topological Properties
Globularity: 0.0377145	Sterimol/B1: 2.11081	Sterimol/B2: 2.22226	Sterimol/B3: 5.16263
Sterimol/B4: 5.53797	Sterimol/L: 20.1269

Surface and Volume Properties
Accessible surface: 599.959	Positive charged surface: 346.067	Negative charged surface: 253.892	Volume: 310.125
Hydrophobic surface: 447.441	Hydrophilic surface: 152.518

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

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Parent related molecule:

MMs03485865
PUBCHEM-ZINC06007601