MMsINC Database Search


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

MMsINC code: MMs02668180

Type: Neutral
Formula: C₁₂H₁₇N₂O₂+

SMILES:

O1CCCC1CNC(=O)c1ccc[n+](c1)C

InChI:

InChI=1/C12H16N2O2/c1-14-6-2-4-10(9-14)12(15)13-8-11-5-3-7-16-11/h2,4,6,9,11H,3,5,7-8H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4214 kcal/mol

Physical Properties
Molecular Weight: 221.28 g/mol	logS: -0.83751	SlogP: 0.7791	Reactive groups: 0

Topological Properties
Globularity: 0.0334864	Sterimol/B1: 2.85217	Sterimol/B2: 2.98936	Sterimol/B3: 3.33518
Sterimol/B4: 5.30687	Sterimol/L: 15.4409

Surface and Volume Properties
Accessible surface: 463.523	Positive charged surface: 375.938	Negative charged surface: 87.5852	Volume: 223.75
Hydrophobic surface: 355.872	Hydrophilic surface: 107.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules: no related molecules available.