MMsINC Database Search


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

MMsINC code: MMs03835575

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(N(CCCCC)C)NCc1ccccc1

InChI:

InChI=1/C14H22N2O/c1-3-4-8-11-16(2)14(17)15-12-13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.266918 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -2.82566	SlogP: 3.2846	Reactive groups: 0

Topological Properties
Globularity: 0.0572721	Sterimol/B1: 2.93178	Sterimol/B2: 3.57116	Sterimol/B3: 3.62923
Sterimol/B4: 4.99314	Sterimol/L: 17.4355

Surface and Volume Properties
Accessible surface: 522.301	Positive charged surface: 380.163	Negative charged surface: 142.138	Volume: 259.75
Hydrophobic surface: 460.3	Hydrophilic surface: 62.001

Pharmacophoric Properties
Hydrogen bond donors: 1	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.