MMsINC Database Search


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MMsINC code: MMs03127899

Type: Ionized
Formula: C₁₉H₃₃N₃O₆+2

SMILES:

O1CC[NH+](CCOCCOCC[NH2+]CCOCC1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H31N3O6/c23-22(24)19-3-1-18(2-4-19)17-21-7-11-27-15-13-25-9-5-20-6-10-26-14-16-28-12-8-21/h1-4,20H,5-17H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.995 kcal/mol

Physical Properties
Molecular Weight: 399.488 g/mol	logS: -2.48412	SlogP: -1.1105	Reactive groups: 0

Topological Properties
Globularity: 0.088565	Sterimol/B1: 3.5059	Sterimol/B2: 3.61875	Sterimol/B3: 5.13366
Sterimol/B4: 7.32339	Sterimol/L: 16.9009

Surface and Volume Properties
Accessible surface: 641.063	Positive charged surface: 510.957	Negative charged surface: 130.106	Volume: 394.75
Hydrophobic surface: 508.704	Hydrophilic surface: 132.359

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs03127898
PUBCHEM-ZINC04521718