MMsINC Database Search


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

MMsINC code: MMs02828282

Type: Ionized
Formula: C₁₄H₂₈N₃O₂+

SMILES:

O=C1N(CCC1)CC(=O)NCC[NH+](C(C)C)C(C)C

InChI:

InChI=1/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.322 kcal/mol

Physical Properties
Molecular Weight: 270.397 g/mol	logS: -1.24456	SlogP: -0.5733	Reactive groups: 0

Topological Properties
Globularity: 0.0847295	Sterimol/B1: 2.79187	Sterimol/B2: 3.52094	Sterimol/B3: 4.47206
Sterimol/B4: 5.65787	Sterimol/L: 15.2097

Surface and Volume Properties
Accessible surface: 539.534	Positive charged surface: 409.844	Negative charged surface: 129.69	Volume: 293.625
Hydrophobic surface: 398.866	Hydrophilic surface: 140.668

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:

MMs02828281
PUBCHEM-ZINC01856108