MMsINC Database Search


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

MMsINC code: MMs00794902

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O(CCNCCCN)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H22N2O/c18-11-4-12-19-13-14-20-17-9-7-16(8-10-17)15-5-2-1-3-6-15/h1-3,5-10,19H,4,11-14,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1447 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.52171	SlogP: 2.6708	Reactive groups: 0

Topological Properties
Globularity: 0.0250297	Sterimol/B1: 2.63512	Sterimol/B2: 3.43139	Sterimol/B3: 3.854
Sterimol/B4: 4.59999	Sterimol/L: 20.0419

Surface and Volume Properties
Accessible surface: 577.933	Positive charged surface: 387.8	Negative charged surface: 179.062	Volume: 290.75
Hydrophobic surface: 494.013	Hydrophilic surface: 83.92

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00794903
CHEMBRIDGE-ZINC04832170