MMsINC Database Search


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

MMsINC code: MMs01136606

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)NCCC(C)C

InChI:

InChI=1/C23H26N2O2/c1-15(2)10-11-24-23(26)20-14-22(17-6-5-7-18(13-17)27-4)25-21-9-8-16(3)12-19(20)21/h5-9,12-15H,10-11H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.734 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -6.59845	SlogP: 4.99472	Reactive groups: 0

Topological Properties
Globularity: 0.0177132	Sterimol/B1: 2.28926	Sterimol/B2: 2.68121	Sterimol/B3: 3.34988
Sterimol/B4: 11.9309	Sterimol/L: 18.5695

Surface and Volume Properties
Accessible surface: 687.088	Positive charged surface: 447.541	Negative charged surface: 228.681	Volume: 372.75
Hydrophobic surface: 581.957	Hydrophilic surface: 105.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.