MMsINC Database Search


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

MMsINC code: MMs03276845

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O=C(NCCCCCC)c1cc(nc2c1cccc2)-c1ccccc1C

InChI:

InChI=1/C23H26N2O/c1-3-4-5-10-15-24-23(26)20-16-22(18-12-7-6-11-17(18)2)25-21-14-9-8-13-19(20)21/h6-9,11-14,16H,3-5,10,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4506 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -7.06329	SlogP: 5.52032	Reactive groups: 0

Topological Properties
Globularity: 0.0336013	Sterimol/B1: 3.58168	Sterimol/B2: 3.75275	Sterimol/B3: 5.82119
Sterimol/B4: 8.34234	Sterimol/L: 18.0485

Surface and Volume Properties
Accessible surface: 665.526	Positive charged surface: 433.361	Negative charged surface: 223.853	Volume: 369
Hydrophobic surface: 597.242	Hydrophilic surface: 68.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.