MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03394518

Type: Ionized
Formula: C₂₀H₂₆N₃O₅+

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)CC(O)COc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H25N3O5/c1-27-20-5-3-2-4-19(20)22-12-10-21(11-13-22)14-17(24)15-28-18-8-6-16(7-9-18)23(25)26/h2-9,17,24H,10-15H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.383 kcal/mol

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

Topological Properties
Globularity: 0.0214635	Sterimol/B1: 2.32413	Sterimol/B2: 2.78822	Sterimol/B3: 4.09253
Sterimol/B4: 7.3313	Sterimol/L: 22.2685

Surface and Volume Properties
Accessible surface: 683.834	Positive charged surface: 462.953	Negative charged surface: 220.88	Volume: 371.75
Hydrophobic surface: 538.85	Hydrophilic surface: 144.984

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:

MMs03394517
PUBCHEM-ZINC05811120