MMsINC Database Search


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

MMsINC code: MMs02048369

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

O(CC)c1ccccc1C(c1ccc2c(nccc2)c1O)c1ncccc1

InChI:

InChI=1/C23H20N2O2/c1-2-27-20-11-4-3-9-17(20)21(19-10-5-6-14-24-19)18-13-12-16-8-7-15-25-22(16)23(18)26/h3-15,21,26H,2H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.794 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -4.32923	SlogP: 4.9143	Reactive groups: 0

Topological Properties
Globularity: 0.318944	Sterimol/B1: 2.25432	Sterimol/B2: 3.17394	Sterimol/B3: 6.73082
Sterimol/B4: 10.3769	Sterimol/L: 13.9034

Surface and Volume Properties
Accessible surface: 606.696	Positive charged surface: 392.005	Negative charged surface: 209.966	Volume: 349.625
Hydrophobic surface: 526.9	Hydrophilic surface: 79.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.