MMsINC Database Search


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

MMsINC code: MMs00418277

Type: Ionized
Formula: C₁₁H₂₄N₃O+

SMILES:

O=C(N1CCCCC1)CNCC[NH+](C)C

InChI:

InChI=1/C11H23N3O/c1-13(2)9-6-12-10-11(15)14-7-4-3-5-8-14/h12H,3-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7746 kcal/mol

Physical Properties
Molecular Weight: 214.333 g/mol	logS: -0.05171	SlogP: -1.267	Reactive groups: 0

Topological Properties
Globularity: 0.0474392	Sterimol/B1: 2.31124	Sterimol/B2: 2.87247	Sterimol/B3: 4.47228
Sterimol/B4: 4.85553	Sterimol/L: 15.7796

Surface and Volume Properties
Accessible surface: 487.384	Positive charged surface: 435.459	Negative charged surface: 51.9242	Volume: 239
Hydrophobic surface: 380.417	Hydrophilic surface: 106.967

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00418276
ASINEX-ZINC04969284