MMsINC Database Search


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

MMsINC code: MMs03213394

Type: Ionized
Formula: C₉H₁₅N₂O₂+

SMILES:

Oc1cc(CC([NH3+])C)c(N)cc1O

InChI:

InChI=1/C9H14N2O2/c1-5(10)2-6-3-8(12)9(13)4-7(6)11/h3-5,12-13H,2,10-11H2,1H3/p+1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8188 kcal/mol

Physical Properties
Molecular Weight: 183.231 g/mol	logS: -0.41107	SlogP: -0.14713	Reactive groups: 0

Topological Properties
Globularity: 0.097734	Sterimol/B1: 2.97536	Sterimol/B2: 3.15456	Sterimol/B3: 3.18982
Sterimol/B4: 5.45918	Sterimol/L: 11.6244

Surface and Volume Properties
Accessible surface: 385.696	Positive charged surface: 280.481	Negative charged surface: 105.215	Volume: 182.125
Hydrophobic surface: 185.744	Hydrophilic surface: 199.952

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs03213393
PUBCHEM-ZINC05141739