MMsINC Database Search


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

MMsINC code: MMs03619016

Type: Neutral
Formula: C₂₆H₃₂N₂O

SMILES:

O=C(N(C(CC)C)C(CC)C)c1c2c(nc(-c3ccc(cc3)C)c1C)cccc2

InChI:

InChI=1/C26H32N2O/c1-7-18(4)28(19(5)8-2)26(29)24-20(6)25(21-15-13-17(3)14-16-21)27-23-12-10-9-11-22(23)24/h9-16,18-19H,7-8H2,1-6H3/t18-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.989 kcal/mol

Physical Properties
Molecular Weight: 388.555 g/mol	logS: -6.75551	SlogP: 6.55784	Reactive groups: 0

Topological Properties
Globularity: 0.124763	Sterimol/B1: 2.2361	Sterimol/B2: 3.25728	Sterimol/B3: 5.33134
Sterimol/B4: 11.0835	Sterimol/L: 15.9889

Surface and Volume Properties
Accessible surface: 640.354	Positive charged surface: 393.058	Negative charged surface: 242.141	Volume: 415.625
Hydrophobic surface: 552.195	Hydrophilic surface: 88.159

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.