MMsINC Database Search


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

MMsINC code: MMs03031898

Type: Neutral
Formula: C₁₀H₁₉N₂O₂+

SMILES:

O(CC#CC[N+](C)(C)C)C(=O)N(C)C

InChI:

InChI=1/C10H19N2O2/c1-11(2)10(13)14-9-7-6-8-12(3,4)5/h8-9H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8149 kcal/mol

Physical Properties
Molecular Weight: 199.274 g/mol	logS: -0.42969	SlogP: 0.394208	Reactive groups: 0

Topological Properties
Globularity: 0.0488813	Sterimol/B1: 3.18131	Sterimol/B2: 3.57405	Sterimol/B3: 3.57451
Sterimol/B4: 4.00235	Sterimol/L: 15.202

Surface and Volume Properties
Accessible surface: 469.445	Positive charged surface: 421.263	Negative charged surface: 48.1818	Volume: 219.125
Hydrophobic surface: 338.112	Hydrophilic surface: 131.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Ions/Tautomers related molecules: no related molecules available.