MMsINC Database Search


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

MMsINC code: MMs00485322

Type: Ionized
Formula: C₁₁H₂₄N₄O₂+2

SMILES:

O=C(N)C1N(CCC1)C(=O)C([NH3+])CCCC[NH3+]

InChI:

InChI=1/C11H22N4O2/c12-6-2-1-4-8(13)11(17)15-7-3-5-9(15)10(14)16/h8-9H,1-7,12-13H2,(H2,14,16)/p+2/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9204 kcal/mol

Physical Properties
Molecular Weight: 244.339 g/mol	logS: -0.42731	SlogP: -2.5146	Reactive groups: 0

Topological Properties
Globularity: 0.167233	Sterimol/B1: 2.15181	Sterimol/B2: 3.03581	Sterimol/B3: 6.0015
Sterimol/B4: 6.60561	Sterimol/L: 13.8079

Surface and Volume Properties
Accessible surface: 498.172	Positive charged surface: 422.105	Negative charged surface: 76.0668	Volume: 251.625
Hydrophobic surface: 242.395	Hydrophilic surface: 255.777

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

search links for this molecule:

Parent related molecule:

MMs00485321
BACHEM-ZINC04899782