MMsINC Database Search


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

MMsINC code: MMs02109184

Type: Ionized
Formula: C₁₆H₂₃N₂O₂+

SMILES:

O(CC(O)C[NH+]1CCCC1)c1c2cc([nH]c2ccc1)C

InChI:

InChI=1/C16H22N2O2/c1-12-9-14-15(17-12)5-4-6-16(14)20-11-13(19)10-18-7-2-3-8-18/h4-6,9,13,17,19H,2-3,7-8,10-11H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2953 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -2.26189	SlogP: 0.89472	Reactive groups: 0

Topological Properties
Globularity: 0.0317095	Sterimol/B1: 2.35478	Sterimol/B2: 3.18315	Sterimol/B3: 3.41958
Sterimol/B4: 8.17828	Sterimol/L: 16.6639

Surface and Volume Properties
Accessible surface: 553.528	Positive charged surface: 414.706	Negative charged surface: 132.501	Volume: 285
Hydrophobic surface: 470.833	Hydrophilic surface: 82.695

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02109183
KEYORGANICS-ZINC01405743