MMsINC Database Search


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

MMsINC code: MMs03729925

Type: Ionized
Formula: C₁₆H₂₄N₃O₃+

SMILES:

O(C(=O)c1ccc(NC(=O)NCC[NH+]2CCCC2)cc1)CC

InChI:

InChI=1/C16H23N3O3/c1-2-22-15(20)13-5-7-14(8-6-13)18-16(21)17-9-12-19-10-3-4-11-19/h5-8H,2-4,9-12H2,1H3,(H2,17,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1651 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.56301	SlogP: 0.6635	Reactive groups: 0

Topological Properties
Globularity: 0.0235896	Sterimol/B1: 3.01383	Sterimol/B2: 3.76468	Sterimol/B3: 3.95094
Sterimol/B4: 4.3345	Sterimol/L: 20.7107

Surface and Volume Properties
Accessible surface: 606.721	Positive charged surface: 456.592	Negative charged surface: 150.128	Volume: 309.25
Hydrophobic surface: 456.548	Hydrophilic surface: 150.173

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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: 1

search links for this molecule:

Parent related molecule:

MMs03729924
PUBCHEM-ZINC06439377