MMsINC Database Search


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

MMsINC code: MMs00507225

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)Cn1nc(cc1-c1ccccc1O)-c1ccccc1

InChI:

InChI=1/C23H20N2O2/c1-27-19-13-11-17(12-14-19)16-25-22(20-9-5-6-10-23(20)26)15-21(24-25)18-7-3-2-4-8-18/h2-15,26H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.337 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -5.96162	SlogP: 5.246	Reactive groups: 0

Topological Properties
Globularity: 0.063941	Sterimol/B1: 2.39325	Sterimol/B2: 4.77906	Sterimol/B3: 4.87173
Sterimol/B4: 9.67266	Sterimol/L: 16.6728

Surface and Volume Properties
Accessible surface: 628.771	Positive charged surface: 383.019	Negative charged surface: 245.752	Volume: 353.125
Hydrophobic surface: 561.446	Hydrophilic surface: 67.325

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.