MMsINC Database Search


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

MMsINC code: MMs02879453

Type: Ionized
Formula: C₁₃H₂₇N₂O+

SMILES:

O=C(NC(CCCCC)C)C[NH+]1CCCC1

InChI:

InChI=1/C13H26N2O/c1-3-4-5-8-12(2)14-13(16)11-15-9-6-7-10-15/h12H,3-11H2,1-2H3,(H,14,16)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7961 kcal/mol

Physical Properties
Molecular Weight: 227.372 g/mol	logS: -2.59084	SlogP: 0.7501	Reactive groups: 0

Topological Properties
Globularity: 0.0650639	Sterimol/B1: 2.55409	Sterimol/B2: 2.97677	Sterimol/B3: 3.46132
Sterimol/B4: 8.26102	Sterimol/L: 15.0759

Surface and Volume Properties
Accessible surface: 528.385	Positive charged surface: 434.341	Negative charged surface: 94.0444	Volume: 262
Hydrophobic surface: 426.548	Hydrophilic surface: 101.837

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

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:

MMs02879452
PUBCHEM-ZINC02168146