MMsINC Database Search


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

MMsINC code: MMs00045149

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O1CCN(CC1)c1ccc(cc1)CN

InChI:

InChI=1/C11H16N2O/c12-9-10-1-3-11(4-2-10)13-5-7-14-8-6-13/h1-4H,5-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.24 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.26869	SlogP: 1.2483	Reactive groups: 0

Topological Properties
Globularity: 0.0500669	Sterimol/B1: 2.39119	Sterimol/B2: 2.69181	Sterimol/B3: 3.18092
Sterimol/B4: 4.96821	Sterimol/L: 13.0643

Surface and Volume Properties
Accessible surface: 408.036	Positive charged surface: 323.281	Negative charged surface: 84.7546	Volume: 199.375
Hydrophobic surface: 309.367	Hydrophilic surface: 98.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs00045150
APOLLO-ZINC00158855