MMsINC Database Search


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MMsINC code: MMs03518759

Type: Ionized
Formula: C₁₈H₂₁N₂O₄+

SMILES:

O(CC(O)C[NH+]1CCc2c(C1)cccc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N2O4/c21-17(13-24-18-7-5-16(6-8-18)20(22)23)12-19-10-9-14-3-1-2-4-15(14)11-19/h1-8,17,21H,9-13H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5865 kcal/mol

Physical Properties
Molecular Weight: 329.376 g/mol	logS: -3.84822	SlogP: 1.24207	Reactive groups: 0

Topological Properties
Globularity: 0.032218	Sterimol/B1: 2.94025	Sterimol/B2: 3.3496	Sterimol/B3: 3.80949
Sterimol/B4: 5.35719	Sterimol/L: 19.9423

Surface and Volume Properties
Accessible surface: 601.981	Positive charged surface: 361.278	Negative charged surface: 240.703	Volume: 317.25
Hydrophobic surface: 468.211	Hydrophilic surface: 133.77

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

search links for this molecule:

Parent related molecule:

MMs03518758
PUBCHEM-ZINC06062442