MMsINC Database Search


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

MMsINC code: MMs00420195

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCCC)c1ccc(cc1)CC

InChI:

InChI=1/C16H22N2O2/c1-3-9-17-16(20)13-10-15(19)18(11-13)14-7-5-12(4-2)6-8-14/h5-8,13H,3-4,9-11H2,1-2H3,(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9227 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.95891	SlogP: 2.12807	Reactive groups: 0

Topological Properties
Globularity: 0.0718138	Sterimol/B1: 2.2179	Sterimol/B2: 3.75121	Sterimol/B3: 3.864
Sterimol/B4: 6.93558	Sterimol/L: 17.2739

Surface and Volume Properties
Accessible surface: 548.471	Positive charged surface: 376.185	Negative charged surface: 172.286	Volume: 282.25
Hydrophobic surface: 431.995	Hydrophilic surface: 116.476

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.