MMsINC Database Search


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

MMsINC code: MMs02840556

Type: Neutral
Formula: C₁₄H₂₂N₂O₂

SMILES:

O(C(/C(=N\CCCOC)/N)c1ccccc1)CC

InChI:

InChI=1/C14H22N2O2/c1-3-18-13(12-8-5-4-6-9-12)14(15)16-10-7-11-17-2/h4-6,8-9,13H,3,7,10-11H2,1-2H3,(H2,15,16)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4114 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -2.54603	SlogP: 2.2534	Reactive groups: 0

Topological Properties
Globularity: 0.0853305	Sterimol/B1: 2.34221	Sterimol/B2: 3.52839	Sterimol/B3: 3.58621
Sterimol/B4: 8.82217	Sterimol/L: 15.4975

Surface and Volume Properties
Accessible surface: 546.25	Positive charged surface: 418.139	Negative charged surface: 128.111	Volume: 266.25
Hydrophobic surface: 461.585	Hydrophilic surface: 84.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.