MMsINC Database Search


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

MMsINC code: MMs03291663

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O(C(/C(=N/CCCC)/N)c1ccccc1)CC

InChI:

InChI=1/C14H22N2O/c1-3-5-11-16-14(15)13(17-4-2)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3,(H2,15,16)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4536 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -3.24582	SlogP: 3.017	Reactive groups: 0

Topological Properties
Globularity: 0.108003	Sterimol/B1: 3.05258	Sterimol/B2: 4.07099	Sterimol/B3: 5.4824
Sterimol/B4: 5.68512	Sterimol/L: 14.5507

Surface and Volume Properties
Accessible surface: 530.713	Positive charged surface: 378.263	Negative charged surface: 152.45	Volume: 259.75
Hydrophobic surface: 429.955	Hydrophilic surface: 100.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.