MMsINC Database Search


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

MMsINC code: MMs00616360

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1ccc(N(C)C)cc1)CCc1ccccc1

InChI:

InChI=1/C17H20N2O/c1-19(2)16-11-9-15(10-12-16)18-17(20)13-8-14-6-4-3-5-7-14/h3-7,9-12H,8,13H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9296 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.22567	SlogP: 3.32387	Reactive groups: 0

Topological Properties
Globularity: 0.0276501	Sterimol/B1: 2.17755	Sterimol/B2: 2.98123	Sterimol/B3: 3.50821
Sterimol/B4: 5.73337	Sterimol/L: 18.7881

Surface and Volume Properties
Accessible surface: 545.478	Positive charged surface: 381.853	Negative charged surface: 163.626	Volume: 283.5
Hydrophobic surface: 503.133	Hydrophilic surface: 42.345

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.