MMsINC Database Search


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

MMsINC code: MMs00821281

Type: Ionized
Formula: C₁₃H₂₃N₂O₂+

SMILES:

O(C)c1cc(O)c(cc1)C[NH+](CCN(C)C)C

InChI:

InChI=1/C13H22N2O2/c1-14(2)7-8-15(3)10-11-5-6-12(17-4)9-13(11)16/h5-6,9,16H,7-8,10H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9029 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -0.81826	SlogP: 0.2435	Reactive groups: 0

Topological Properties
Globularity: 0.0717588	Sterimol/B1: 2.23962	Sterimol/B2: 3.28446	Sterimol/B3: 4.47184
Sterimol/B4: 5.25309	Sterimol/L: 16.9448

Surface and Volume Properties
Accessible surface: 506.297	Positive charged surface: 443.366	Negative charged surface: 62.9309	Volume: 259.375
Hydrophobic surface: 436.973	Hydrophilic surface: 69.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00821280
CHEMBRIDGE-ZINC04989140