MMsINC Database Search


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

MMsINC code: MMs02210162

Type: Neutral
Formula: C₂₁H₃₆N₂O₂

SMILES:

OC(CCCCCC)(CCCCCC)C(=O)NNc1ccccc1C

InChI:

InChI=1/C21H36N2O2/c1-4-6-8-12-16-21(25,17-13-9-7-5-2)20(24)23-22-19-15-11-10-14-18(19)3/h10-11,14-15,22,25H,4-9,12-13,16-17H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6335 kcal/mol

Physical Properties
Molecular Weight: 348.531 g/mol	logS: -6.42191	SlogP: 5.11002	Reactive groups: 0

Topological Properties
Globularity: 0.0634273	Sterimol/B1: 3.78952	Sterimol/B2: 4.23395	Sterimol/B3: 5.94076
Sterimol/B4: 8.42872	Sterimol/L: 19.4314

Surface and Volume Properties
Accessible surface: 713.57	Positive charged surface: 514.256	Negative charged surface: 199.314	Volume: 385.25
Hydrophobic surface: 602.498	Hydrophilic surface: 111.072

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.