MMsINC Database Search


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

MMsINC code: MMs00119494

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(Nc1ccc(N)cc1)C1CCCCC1

InChI:

InChI=1/C13H18N2O/c14-11-6-8-12(9-7-11)15-13(16)10-4-2-1-3-5-10/h6-10H,1-5,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6923 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -3.16237	SlogP: 2.7876	Reactive groups: 0

Topological Properties
Globularity: 0.0585232	Sterimol/B1: 2.43513	Sterimol/B2: 2.73525	Sterimol/B3: 3.81728
Sterimol/B4: 4.86745	Sterimol/L: 15.0142

Surface and Volume Properties
Accessible surface: 457.269	Positive charged surface: 327.078	Negative charged surface: 130.191	Volume: 225.625
Hydrophobic surface: 362.311	Hydrophilic surface: 94.958

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.