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MMsINC code: MMs00144822

Type: Ionized
Formula: C₂₀H₂₆N₃O₄+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ccc(cc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H25N3O4/c1-16-2-4-17(5-3-16)22-12-10-21(11-13-22)14-19(24)15-27-20-8-6-18(7-9-20)23(25)26/h2-9,19,24H,10-15H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.293 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -4.24096	SlogP: 1.04802	Reactive groups: 0

Topological Properties
Globularity: 0.0196081	Sterimol/B1: 2.56839	Sterimol/B2: 3.72327	Sterimol/B3: 3.83649
Sterimol/B4: 4.4182	Sterimol/L: 23.1788

Surface and Volume Properties
Accessible surface: 673.781	Positive charged surface: 431.56	Negative charged surface: 242.222	Volume: 365.25
Hydrophobic surface: 528.357	Hydrophilic surface: 145.424

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:

MMs00144821
ASINEX-ZINC00644315