MMsINC Database Search


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

MMsINC code: MMs02640695

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O=[N+]([O-])c1ccccc1C[NH+](CC(C)=C)CC

InChI:

InChI=1/C13H18N2O2/c1-4-14(9-11(2)3)10-12-7-5-6-8-13(12)15(16)17/h5-8H,2,4,9-10H2,1,3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7022 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -2.86256	SlogP: 1.8421	Reactive groups: 0

Topological Properties
Globularity: 0.256084	Sterimol/B1: 2.49571	Sterimol/B2: 2.69785	Sterimol/B3: 5.11889
Sterimol/B4: 7.14421	Sterimol/L: 12.5099

Surface and Volume Properties
Accessible surface: 461.894	Positive charged surface: 274.819	Negative charged surface: 187.075	Volume: 244.75
Hydrophobic surface: 348.385	Hydrophilic surface: 113.509

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

MMs02640694
PUBCHEM-ZINC00215778