MMsINC Database Search


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

MMsINC code: MMs03133611

Type: Ionized
Formula: C₁₂H₂₈N₄O₃+2

SMILES:

O=C(NC(CCCC[NH3+])C(=O)[O-])C([NH3+])CCCC[NH3+]

InChI:

InChI=1/C12H26N4O3/c13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19)/p+2/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2516 kcal/mol

Physical Properties
Molecular Weight: 276.381 g/mol	logS: -0.23093	SlogP: -4.344	Reactive groups: 0

Topological Properties
Globularity: 0.0307702	Sterimol/B1: 2.72572	Sterimol/B2: 3.44593	Sterimol/B3: 4.35696
Sterimol/B4: 5.41054	Sterimol/L: 18.9846

Surface and Volume Properties
Accessible surface: 588.035	Positive charged surface: 485.682	Negative charged surface: 102.353	Volume: 284.5
Hydrophobic surface: 258.75	Hydrophilic surface: 329.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 3
Chiral centers: 2

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:

MMs03133610
PUBCHEM-ZINC04556739