MMsINC Database Search


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

MMsINC code: MMs01778490

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O(C)c1cc2c([nH]cc2CC[NH2+]CCO)cc1

InChI:

InChI=1/C13H18N2O2/c1-17-11-2-3-13-12(8-11)10(9-15-13)4-5-14-6-7-16/h2-3,8-9,14-16H,4-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3115 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -1.3002	SlogP: 0.27467	Reactive groups: 0

Topological Properties
Globularity: 0.046496	Sterimol/B1: 2.56681	Sterimol/B2: 3.07367	Sterimol/B3: 3.15558
Sterimol/B4: 8.26614	Sterimol/L: 14.0085

Surface and Volume Properties
Accessible surface: 495.723	Positive charged surface: 389.345	Negative charged surface: 101.633	Volume: 243
Hydrophobic surface: 365.25	Hydrophilic surface: 130.473

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

MMs01778489
IBS-ZINC01836146