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MMsINC code: MMs00641988

Type: Ionized
Formula: C₂₀H₂₆N₃O₅+

SMILES:

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

InChI:

InChI=1/C20H25N3O5/c1-27-19-6-2-16(3-7-19)22-12-10-21(11-13-22)14-18(24)15-28-20-8-4-17(5-9-20)23(25)26/h2-9,18,24H,10-15H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.737 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -3.81742	SlogP: 0.7482	Reactive groups: 0

Topological Properties
Globularity: 0.0164661	Sterimol/B1: 3.0555	Sterimol/B2: 3.10594	Sterimol/B3: 3.8345
Sterimol/B4: 4.78415	Sterimol/L: 24.3425

Surface and Volume Properties
Accessible surface: 684.16	Positive charged surface: 462.727	Negative charged surface: 221.434	Volume: 371.25
Hydrophobic surface: 531.33	Hydrophilic surface: 152.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00641987
CHEMBRIDGE-ZINC00719709