MMsINC Database Search


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

MMsINC code: MMs00535104

Type: Neutral
Formula: C₁₇H₂₈N₂O₂

SMILES:

OC(CCCC)(CCCC)C(=O)NNc1ccccc1C

InChI:

InChI=1/C17H28N2O2/c1-4-6-12-17(21,13-7-5-2)16(20)19-18-15-11-9-8-10-14(15)3/h8-11,18,21H,4-7,12-13H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7427 kcal/mol

Physical Properties
Molecular Weight: 292.423 g/mol	logS: -4.36103	SlogP: 3.54962	Reactive groups: 0

Topological Properties
Globularity: 0.0892327	Sterimol/B1: 3.48602	Sterimol/B2: 3.66228	Sterimol/B3: 4.21292
Sterimol/B4: 7.88884	Sterimol/L: 16.9141

Surface and Volume Properties
Accessible surface: 593.538	Positive charged surface: 404.666	Negative charged surface: 188.872	Volume: 317.375
Hydrophobic surface: 481.98	Hydrophilic surface: 111.558

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.